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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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/8vvj-715c8bc6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vvj-715c8bc6/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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -545.188014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679990 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -166.225 Base-Backbone interact. energy: -1.692 local terms energy: -173.363592 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 8.492 (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: 4 Temperature: 1.050000 Total energy: -570.565110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878110 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.795 local terms energy: -176.068238 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 5.313 (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: 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -581.960914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.063203 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -170.220 Base-Backbone interact. energy: -1.535 local terms energy: -162.297120 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -29.882 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: 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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -603.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.908228 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -169.868 Base-Backbone interact. energy: 1.720 local terms energy: -176.887494 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -617.611885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.611885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.234831 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -189.417 Base-Backbone interact. energy: -0.571 local terms energy: -190.344336 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -45.610 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: 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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -632.664260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.664260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.923474 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -179.843 Base-Backbone interact. energy: -3.379 local terms energy: -197.387642 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 4.259 (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: 6 Temperature: 1.000000 Total energy: -612.822428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.598413 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -178.389 Base-Backbone interact. energy: -2.502 local terms energy: -183.280265 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -632.971290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.971290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.704210 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.439 local terms energy: -182.594654 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -646.649542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.649542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.814473 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.931 local terms energy: -204.230799 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -50.390 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: 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -628.948036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.948036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.204361 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -192.992 Base-Backbone interact. energy: -0.185 local terms energy: -200.586108 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -621.637326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.637326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.489913 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -184.325 Base-Backbone interact. energy: -0.811 local terms energy: -195.996556 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -668.048098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.048098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.739174 (E_RNA) where: Base-Base interactions energy: -472.307 where: short stacking energy: -211.844 Base-Backbone interact. energy: -0.985 local terms energy: -196.446927 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.458 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: 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -622.037101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.037101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.301284 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -181.494 Base-Backbone interact. energy: -0.061 local terms energy: -203.934206 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -620.414475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.414475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.815786 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -173.510 Base-Backbone interact. energy: 0.381 local terms energy: -181.957168 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -650.818198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.818198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.680592 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -194.621 Base-Backbone interact. energy: -1.863 local terms energy: -199.383981 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -678.072433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.072433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.677261 (E_RNA) where: Base-Base interactions energy: -481.163 where: short stacking energy: -203.492 Base-Backbone interact. energy: -0.138 local terms energy: -198.376292 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -43.925 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -594.846200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177792 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -177.839 Base-Backbone interact. energy: -0.319 local terms energy: -186.602557 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -642.843416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.843416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.810095 (E_RNA) where: Base-Base interactions energy: -458.488 where: short stacking energy: -185.936 Base-Backbone interact. energy: -0.823 local terms energy: -185.499289 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.171 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: 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -609.857584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.857584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151975 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -180.350 Base-Backbone interact. energy: -0.216 local terms energy: -184.143086 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -45.067 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: 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -661.449600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.449600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.863563 (E_RNA) where: Base-Base interactions energy: -453.043 where: short stacking energy: -204.470 Base-Backbone interact. energy: -2.204 local terms energy: -210.615724 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 4.414 (S_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: 9 Temperature: 0.950000 Total energy: -699.771051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.771051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.509819 (E_RNA) where: Base-Base interactions energy: -489.231 where: short stacking energy: -218.609 Base-Backbone interact. energy: -2.326 local terms energy: -209.952311 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -48.135 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: 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -667.556758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.556758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.548469 (E_RNA) where: Base-Base interactions energy: -472.977 where: short stacking energy: -202.698 Base-Backbone interact. energy: -0.431 local terms energy: -199.141111 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 4.992 (S_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: 9 Temperature: 1.100000 Total energy: -562.289565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476760 (E_RNA) where: Base-Base interactions energy: -397.483 where: short stacking energy: -153.242 Base-Backbone interact. energy: -1.910 local terms energy: -165.083784 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -624.362352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.362352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.744773 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -183.471 Base-Backbone interact. energy: 0.531 local terms energy: -187.066193 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -42.202 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: 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -719.592926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.592926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.340771 (E_RNA) where: Base-Base interactions energy: -503.173 where: short stacking energy: -207.649 Base-Backbone interact. energy: -1.167 local terms energy: -216.000736 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -644.952066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.952066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.263599 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -202.754 Base-Backbone interact. energy: -0.102 local terms energy: -207.334491 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 3.312 (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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -719.738196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.738196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.307006 (E_RNA) where: Base-Base interactions energy: -496.323 where: short stacking energy: -210.072 Base-Backbone interact. energy: -1.959 local terms energy: -222.024929 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -55.727 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: 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -536.749657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202136 (E_RNA) where: Base-Base interactions energy: -381.871 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.774 local terms energy: -157.557017 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -623.604696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.604696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.865996 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -178.546 Base-Backbone interact. energy: -1.087 local terms energy: -183.522239 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -744.627725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.627725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.815799 (E_RNA) where: Base-Base interactions energy: -525.290 where: short stacking energy: -233.794 Base-Backbone interact. energy: -0.519 local terms energy: -220.006365 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -61.165 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -732.315798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.315798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.792757 (E_RNA) where: Base-Base interactions energy: -524.643 where: short stacking energy: -233.667 Base-Backbone interact. energy: -0.957 local terms energy: -207.192147 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -59.156 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -645.735060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.735060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.423715 (E_RNA) where: Base-Base interactions energy: -463.530 where: short stacking energy: -185.971 Base-Backbone interact. energy: -1.783 local terms energy: -182.110970 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -652.715212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.072528 (E_RNA) where: Base-Base interactions energy: -463.940 where: short stacking energy: -178.482 Base-Backbone interact. energy: -1.248 local terms energy: -187.884699 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -41.126 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -543.012428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611291 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -146.747 Base-Backbone interact. energy: -2.082 local terms energy: -152.610109 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: -745.301458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.301458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.780099 (E_RNA) where: Base-Base interactions energy: -535.522 where: short stacking energy: -214.860 Base-Backbone interact. energy: -0.989 local terms energy: -209.268979 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -55.485 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -722.329820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.329820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.642146 (E_RNA) where: Base-Base interactions energy: -520.845 where: short stacking energy: -238.628 Base-Backbone interact. energy: -0.678 local terms energy: -202.119659 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: -609.590340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429991 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -177.735 Base-Backbone interact. energy: -2.182 local terms energy: -183.336703 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -664.245214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.245214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.594885 (E_RNA) where: Base-Base interactions energy: -467.567 where: short stacking energy: -189.515 Base-Backbone interact. energy: -0.770 local terms energy: -196.258530 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -43.683 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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -640.986699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.986699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.110792 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -180.504 Base-Backbone interact. energy: 1.604 local terms energy: -192.461084 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -587.665831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282258 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -168.965 Base-Backbone interact. energy: 0.860 local terms energy: -184.130643 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -44.602 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: 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: -750.045774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.045774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.507914 (E_RNA) where: Base-Base interactions energy: -540.127 where: short stacking energy: -227.454 Base-Backbone interact. energy: -1.206 local terms energy: -209.174442 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -60.214 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: 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: -700.763909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.763909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.179036 (E_RNA) where: Base-Base interactions energy: -503.302 where: short stacking energy: -216.666 Base-Backbone interact. energy: -0.712 local terms energy: -200.164299 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 3.415 (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: 13 Temperature: 1.050000 Total energy: -677.050903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.050903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.643724 (E_RNA) where: Base-Base interactions energy: -471.592 where: short stacking energy: -194.320 Base-Backbone interact. energy: -1.166 local terms energy: -204.885950 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -53.672 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -632.700883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.700883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.509401 (E_RNA) where: Base-Base interactions energy: -448.796 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.469 local terms energy: -184.244150 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -42.094 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: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -668.326790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.326790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.746927 (E_RNA) where: Base-Base interactions energy: -470.005 where: short stacking energy: -212.131 Base-Backbone interact. energy: -0.463 local terms energy: -198.279337 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -580.342629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555849 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -156.759 Base-Backbone interact. energy: 2.213 local terms energy: -175.367314 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -40.195 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -545.225070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471565 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -161.472 Base-Backbone interact. energy: 3.889 local terms energy: -148.870100 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -759.169858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.169858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.669482 (E_RNA) where: Base-Base interactions energy: -544.246 where: short stacking energy: -222.633 Base-Backbone interact. energy: -0.229 local terms energy: -217.194658 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -705.045217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.045217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.938376 (E_RNA) where: Base-Base interactions energy: -500.621 where: short stacking energy: -203.380 Base-Backbone interact. energy: -1.194 local terms energy: -204.122875 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -54.217 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -677.925439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.925439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.472137 (E_RNA) where: Base-Base interactions energy: -467.238 where: short stacking energy: -207.877 Base-Backbone interact. energy: -1.655 local terms energy: -210.578781 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -55.889 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -647.303434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.303434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.077504 (E_RNA) where: Base-Base interactions energy: -460.658 where: short stacking energy: -177.634 Base-Backbone interact. energy: -1.965 local terms energy: -190.454606 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -670.214811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.214811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.643154 (E_RNA) where: Base-Base interactions energy: -465.571 where: short stacking energy: -199.683 Base-Backbone interact. energy: 0.978 local terms energy: -206.049420 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -50.687 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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -640.290215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.290215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.547029 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -177.492 Base-Backbone interact. energy: -1.772 local terms energy: -208.833219 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -50.611 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: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -585.587416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494605 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -178.440 Base-Backbone interact. energy: 1.479 local terms energy: -176.605787 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 1.907 (S_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: 14 Temperature: 1.300000 Total energy: -559.308439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.598759 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -166.308 Base-Backbone interact. energy: -2.146 local terms energy: -154.148366 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -768.620482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.620482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.626032 (E_RNA) where: Base-Base interactions energy: -542.626 where: short stacking energy: -233.403 Base-Backbone interact. energy: -2.270 local terms energy: -224.729654 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -60.931 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: 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: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -712.973445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.973445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.066567 (E_RNA) where: Base-Base interactions energy: -494.461 where: short stacking energy: -202.607 Base-Backbone interact. energy: -2.072 local terms energy: -216.533745 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -659.977602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.977602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.166372 (E_RNA) where: Base-Base interactions energy: -465.144 where: short stacking energy: -186.531 Base-Backbone interact. energy: -0.526 local terms energy: -196.496366 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -661.025014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.025014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.601820 (E_RNA) where: Base-Base interactions energy: -463.111 where: short stacking energy: -198.855 Base-Backbone interact. energy: -1.667 local terms energy: -196.823448 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -54.635 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -662.647262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.647262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.163984 (E_RNA) where: Base-Base interactions energy: -478.596 where: short stacking energy: -205.072 Base-Backbone interact. energy: 1.430 local terms energy: -185.997289 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -59.732 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -611.571965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.571965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.756232 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -187.787 Base-Backbone interact. energy: -1.359 local terms energy: -186.603553 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -42.083 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -605.534161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.534161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751281 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.360 local terms energy: -174.801702 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -612.564047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.564047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862676 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -174.805 Base-Backbone interact. energy: 0.495 local terms energy: -172.667513 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -43.450 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: 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: -745.519866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.519866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.792412 (E_RNA) where: Base-Base interactions energy: -517.990 where: short stacking energy: -224.642 Base-Backbone interact. energy: 0.292 local terms energy: -229.094752 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -63.998 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: 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -684.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.000892 (E_RNA) where: Base-Base interactions energy: -484.402 where: short stacking energy: -217.949 Base-Backbone interact. energy: -1.628 local terms energy: -202.971173 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -700.696480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.696480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.829569 (E_RNA) where: Base-Base interactions energy: -492.962 where: short stacking energy: -197.928 Base-Backbone interact. energy: 0.034 local terms energy: -207.901382 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -669.656426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.656426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.194716 (E_RNA) where: Base-Base interactions energy: -463.229 where: short stacking energy: -212.174 Base-Backbone interact. energy: -0.925 local terms energy: -206.040557 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -55.895 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -672.946148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.946148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.395381 (E_RNA) where: Base-Base interactions energy: -472.822 where: short stacking energy: -205.023 Base-Backbone interact. energy: -1.657 local terms energy: -198.916402 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -60.438 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -610.099794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.070815 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -174.167 Base-Backbone interact. energy: -1.725 local terms energy: -178.132470 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -575.162980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601371 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -161.635 Base-Backbone interact. energy: -1.573 local terms energy: -169.901296 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -609.883365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.883365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354163 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.269 local terms energy: -176.097234 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -44.860 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: 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: -743.807438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.807438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.060638 (E_RNA) where: Base-Base interactions energy: -517.615 where: short stacking energy: -210.442 Base-Backbone interact. energy: -0.820 local terms energy: -225.625372 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -54.558 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -714.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.691181 (E_RNA) where: Base-Base interactions energy: -501.033 where: short stacking energy: -211.687 Base-Backbone interact. energy: -1.365 local terms energy: -216.293736 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -703.236483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.236483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.572801 (E_RNA) where: Base-Base interactions energy: -485.514 where: short stacking energy: -204.627 Base-Backbone interact. energy: -2.514 local terms energy: -217.544756 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -691.802134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.802134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.369365 (E_RNA) where: Base-Base interactions energy: -484.581 where: short stacking energy: -229.530 Base-Backbone interact. energy: 0.549 local terms energy: -208.336592 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -61.509 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -685.244954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.244954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.368245 (E_RNA) where: Base-Base interactions energy: -493.947 where: short stacking energy: -186.091 Base-Backbone interact. energy: 1.032 local terms energy: -192.452570 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -637.826729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.826729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.849288 (E_RNA) where: Base-Base interactions energy: -459.341 where: short stacking energy: -196.758 Base-Backbone interact. energy: 0.600 local terms energy: -180.107615 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.177 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -636.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.313834 (E_RNA) where: Base-Base interactions energy: -453.450 where: short stacking energy: -184.107 Base-Backbone interact. energy: -0.787 local terms energy: -183.076224 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -643.349230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.349230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.880117 (E_RNA) where: Base-Base interactions energy: -462.038 where: short stacking energy: -197.335 Base-Backbone interact. energy: -1.395 local terms energy: -180.447178 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.899 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -574.406471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878163 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.738 local terms energy: -154.391800 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -747.488298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.488298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.835447 (E_RNA) where: Base-Base interactions energy: -515.743 where: short stacking energy: -216.922 Base-Backbone interact. energy: -1.042 local terms energy: -231.050336 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -56.663 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -719.188632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.188632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.588918 (E_RNA) where: Base-Base interactions energy: -501.790 where: short stacking energy: -206.458 Base-Backbone interact. energy: 0.258 local terms energy: -220.056523 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -701.380971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.380971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.500515 (E_RNA) where: Base-Base interactions energy: -484.702 where: short stacking energy: -202.540 Base-Backbone interact. energy: -2.002 local terms energy: -215.796677 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 1.120 (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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -685.804129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.804129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.448971 (E_RNA) where: Base-Base interactions energy: -487.162 where: short stacking energy: -204.786 Base-Backbone interact. energy: 0.229 local terms energy: -200.516420 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -659.289836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.289836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.095961 (E_RNA) where: Base-Base interactions energy: -461.956 where: short stacking energy: -197.313 Base-Backbone interact. energy: -0.514 local terms energy: -197.626083 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -42.046 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -686.645187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.645187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.013935 (E_RNA) where: Base-Base interactions energy: -485.225 where: short stacking energy: -199.042 Base-Backbone interact. energy: -0.407 local terms energy: -201.382164 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -50.549 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -662.526458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.526458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.220229 (E_RNA) where: Base-Base interactions energy: -476.743 where: short stacking energy: -189.027 Base-Backbone interact. energy: -1.143 local terms energy: -185.334660 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -617.579837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.579837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.852495 (E_RNA) where: Base-Base interactions energy: -456.011 where: short stacking energy: -178.987 Base-Backbone interact. energy: 0.231 local terms energy: -162.072165 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -577.946051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254724 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -150.769 Base-Backbone interact. energy: -2.642 local terms energy: -175.901831 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -522.774564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.774564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.766621 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.831 local terms energy: -155.046216 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -27.967 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: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -746.836829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.836829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.040412 (E_RNA) where: Base-Base interactions energy: -518.639 where: short stacking energy: -212.035 Base-Backbone interact. energy: -0.871 local terms energy: -227.530881 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -64.209 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -739.631158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.631158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.710934 (E_RNA) where: Base-Base interactions energy: -522.163 where: short stacking energy: -230.850 Base-Backbone interact. energy: -1.268 local terms energy: -217.279464 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -692.420362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.420362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.616859 (E_RNA) where: Base-Base interactions energy: -501.934 where: short stacking energy: -206.066 Base-Backbone interact. energy: 3.430 local terms energy: -196.112635 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -678.569076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.569076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.910933 (E_RNA) where: Base-Base interactions energy: -487.705 where: short stacking energy: -213.279 Base-Backbone interact. energy: -1.139 local terms energy: -190.067242 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -53.649 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -661.634327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.634327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.569228 (E_RNA) where: Base-Base interactions energy: -470.551 where: short stacking energy: -197.107 Base-Backbone interact. energy: -0.276 local terms energy: -193.742780 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -660.266996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.266996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.738134 (E_RNA) where: Base-Base interactions energy: -458.228 where: short stacking energy: -180.909 Base-Backbone interact. energy: -0.882 local terms energy: -201.628599 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -44.364 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -616.714057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.714057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.335832 (E_RNA) where: Base-Base interactions energy: -441.178 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.288 local terms energy: -175.870094 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -37.030 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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -639.234868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.234868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.437577 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -179.970 Base-Backbone interact. energy: -2.193 local terms energy: -189.012643 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -602.935875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334407 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -175.007 Base-Backbone interact. energy: -1.124 local terms energy: -184.190742 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 4.399 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -538.928473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783618 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.646 local terms energy: -166.204146 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -762.264263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.264263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.935165 (E_RNA) where: Base-Base interactions energy: -527.153 where: short stacking energy: -231.375 Base-Backbone interact. energy: -2.030 local terms energy: -234.752908 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -62.149 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -746.621098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.621098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.363057 (E_RNA) where: Base-Base interactions energy: -520.628 where: short stacking energy: -207.935 Base-Backbone interact. energy: -2.748 local terms energy: -223.987278 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -58.296 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -702.385633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.385633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.776687 (E_RNA) where: Base-Base interactions energy: -497.205 where: short stacking energy: -212.024 Base-Backbone interact. energy: -1.837 local terms energy: -203.734436 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -50.291 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -687.153446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.153446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.165514 (E_RNA) where: Base-Base interactions energy: -484.195 where: short stacking energy: -187.636 Base-Backbone interact. energy: -0.423 local terms energy: -204.547460 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -719.241712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.241712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.762701 (E_RNA) where: Base-Base interactions energy: -518.517 where: short stacking energy: -217.531 Base-Backbone interact. energy: -0.384 local terms energy: -200.862154 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -57.840 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -636.800806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.800806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008404 (E_RNA) where: Base-Base interactions energy: -463.483 where: short stacking energy: -188.786 Base-Backbone interact. energy: -0.471 local terms energy: -175.053963 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -662.981043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.981043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.300475 (E_RNA) where: Base-Base interactions energy: -477.720 where: short stacking energy: -196.442 Base-Backbone interact. energy: -0.624 local terms energy: -184.956030 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.937 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -609.362405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.106920 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -185.178 Base-Backbone interact. energy: -1.121 local terms energy: -190.383619 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.862 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -591.730742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050122 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -169.175 Base-Backbone interact. energy: -2.043 local terms energy: -164.641634 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -534.389798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.929994 (E_RNA) where: Base-Base interactions energy: -372.408 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.973 local terms energy: -162.548897 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -741.777046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.777046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.860880 (E_RNA) where: Base-Base interactions energy: -509.231 where: short stacking energy: -225.974 Base-Backbone interact. energy: -2.183 local terms energy: -231.447079 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -58.949 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -747.604214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.604214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.826316 (E_RNA) where: Base-Base interactions energy: -524.639 where: short stacking energy: -217.651 Base-Backbone interact. energy: -1.312 local terms energy: -221.875802 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -705.093722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.093722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.392990 (E_RNA) where: Base-Base interactions energy: -503.505 where: short stacking energy: -208.813 Base-Backbone interact. energy: -0.636 local terms energy: -201.251679 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -52.217 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -715.144529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.144529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.508576 (E_RNA) where: Base-Base interactions energy: -505.705 where: short stacking energy: -210.838 Base-Backbone interact. energy: -2.187 local terms energy: -207.616920 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -56.745 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -658.458166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.458166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.178443 (E_RNA) where: Base-Base interactions energy: -465.918 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.481 local terms energy: -194.779667 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -676.213991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.213991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.537652 (E_RNA) where: Base-Base interactions energy: -486.964 where: short stacking energy: -213.293 Base-Backbone interact. energy: -1.164 local terms energy: -189.409724 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -54.991 Dist. restrs. and SS energy: 1.324 (S_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: 21 Temperature: 1.200000 Total energy: -641.512372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.512372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.552648 (E_RNA) where: Base-Base interactions energy: -459.113 where: short stacking energy: -208.458 Base-Backbone interact. energy: -0.643 local terms energy: -185.796213 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -618.253940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.778308 (E_RNA) where: Base-Base interactions energy: -450.309 where: short stacking energy: -178.103 Base-Backbone interact. energy: -1.224 local terms energy: -173.245479 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -601.509248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.509248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798114 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.914 local terms energy: -170.818309 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -43.283 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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -527.903269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.903269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.260526 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -148.628 Base-Backbone interact. energy: 4.110 local terms energy: -172.070443 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -777.174211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.174211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.844219 (E_RNA) where: Base-Base interactions energy: -553.010 where: short stacking energy: -229.280 Base-Backbone interact. energy: -0.182 local terms energy: -224.652807 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -61.039 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -718.998901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.998901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.703612 (E_RNA) where: Base-Base interactions energy: -507.000 where: short stacking energy: -217.012 Base-Backbone interact. energy: -2.704 local terms energy: -209.999137 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -56.481 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -721.617615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.545539 (E_RNA) where: Base-Base interactions energy: -503.986 where: short stacking energy: -210.812 Base-Backbone interact. energy: -2.333 local terms energy: -216.226348 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -686.298322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.298322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.477763 (E_RNA) where: Base-Base interactions energy: -475.524 where: short stacking energy: -217.911 Base-Backbone interact. energy: -0.187 local terms energy: -210.767079 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -57.647 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: 22 Temperature: 1.100000 Total energy: -697.131193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.131193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.635797 (E_RNA) where: Base-Base interactions energy: -497.159 where: short stacking energy: -217.986 Base-Backbone interact. energy: -2.004 local terms energy: -199.472585 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -644.069400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.069400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.228837 (E_RNA) where: Base-Base interactions energy: -459.315 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.496 local terms energy: -188.417488 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 4.159 (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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -651.429675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.429675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.642366 (E_RNA) where: Base-Base interactions energy: -459.753 where: short stacking energy: -193.554 Base-Backbone interact. energy: 0.217 local terms energy: -197.106210 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -606.433366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777106 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -179.274 Base-Backbone interact. energy: -0.876 local terms energy: -177.675184 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -621.853199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.563033 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -179.020 Base-Backbone interact. energy: -1.149 local terms energy: -174.129503 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -43.310 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: 22 Temperature: 1.350000 Total energy: -545.896601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.896601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.056578 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -165.530 Base-Backbone interact. energy: 0.954 local terms energy: -162.799031 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -36.663 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: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -774.337917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.337917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.620004 (E_RNA) where: Base-Base interactions energy: -559.303 where: short stacking energy: -226.818 Base-Backbone interact. energy: -0.319 local terms energy: -214.998045 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -730.195829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.195829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.740234 (E_RNA) where: Base-Base interactions energy: -511.785 where: short stacking energy: -230.262 Base-Backbone interact. energy: -1.734 local terms energy: -217.221328 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -64.168 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -713.914636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.914636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.840372 (E_RNA) where: Base-Base interactions energy: -493.776 where: short stacking energy: -216.957 Base-Backbone interact. energy: -0.635 local terms energy: -220.429288 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -57.246 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -710.192172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.192172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.903907 (E_RNA) where: Base-Base interactions energy: -498.212 where: short stacking energy: -224.930 Base-Backbone interact. energy: 0.000 local terms energy: -213.692449 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -59.655 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -667.000084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.000084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.320642 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -196.516 Base-Backbone interact. energy: -0.469 local terms energy: -195.019404 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -49.285 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -644.347647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.347647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.895950 (E_RNA) where: Base-Base interactions energy: -453.205 where: short stacking energy: -186.264 Base-Backbone interact. energy: -0.792 local terms energy: -198.899379 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -627.872976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.872976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.403064 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -184.778 Base-Backbone interact. energy: -0.299 local terms energy: -188.681399 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -623.554825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.554825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.932113 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -183.479 Base-Backbone interact. energy: 2.927 local terms energy: -186.437586 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -584.016701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309751 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -168.603 Base-Backbone interact. energy: -1.556 local terms energy: -166.746037 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -542.621961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205339 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -150.860 Base-Backbone interact. energy: -2.514 local terms energy: -154.167798 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 3.583 (S_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: -759.369274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.369274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.830765 (E_RNA) where: Base-Base interactions energy: -532.017 where: short stacking energy: -215.658 Base-Backbone interact. energy: 0.097 local terms energy: -227.910990 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -60.561 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -748.353449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.353449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.699296 (E_RNA) where: Base-Base interactions energy: -522.708 where: short stacking energy: -226.570 Base-Backbone interact. energy: -0.806 local terms energy: -225.184911 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -58.881 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -733.270128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.270128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.121942 (E_RNA) where: Base-Base interactions energy: -520.440 where: short stacking energy: -221.871 Base-Backbone interact. energy: -0.232 local terms energy: -216.450420 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -694.703529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.703529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.992551 (E_RNA) where: Base-Base interactions energy: -487.653 where: short stacking energy: -222.012 Base-Backbone interact. energy: -2.666 local terms energy: -204.673753 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -59.526 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -674.758486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.758486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.122234 (E_RNA) where: Base-Base interactions energy: -476.124 where: short stacking energy: -191.120 Base-Backbone interact. energy: -1.532 local terms energy: -197.465496 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -46.253 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -637.735340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.735340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.711360 (E_RNA) where: Base-Base interactions energy: -458.904 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.668 local terms energy: -181.139843 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -641.106939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.106939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.451586 (E_RNA) where: Base-Base interactions energy: -454.222 where: short stacking energy: -189.686 Base-Backbone interact. energy: -2.393 local terms energy: -184.836728 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -604.440854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363628 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -185.476 Base-Backbone interact. energy: -0.901 local terms energy: -179.147376 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -594.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.736835 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.113 local terms energy: -159.699688 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -37.272 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -544.718636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897484 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.690 local terms energy: -155.564171 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -756.836577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.836577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.068059 (E_RNA) where: Base-Base interactions energy: -545.462 where: short stacking energy: -224.304 Base-Backbone interact. energy: -0.576 local terms energy: -212.030113 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -58.266 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -723.205918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.205918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.470006 (E_RNA) where: Base-Base interactions energy: -513.371 where: short stacking energy: -221.707 Base-Backbone interact. energy: -1.197 local terms energy: -208.901961 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -59.874 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -732.840309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.840309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.709284 (E_RNA) where: Base-Base interactions energy: -524.244 where: short stacking energy: -206.306 Base-Backbone interact. energy: -1.539 local terms energy: -207.926818 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -53.254 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -705.513164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.513164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.301137 (E_RNA) where: Base-Base interactions energy: -502.103 where: short stacking energy: -225.139 Base-Backbone interact. energy: -0.033 local terms energy: -204.164539 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -60.690 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -658.083396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.083396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.421997 (E_RNA) where: Base-Base interactions energy: -466.438 where: short stacking energy: -190.791 Base-Backbone interact. energy: -0.803 local terms energy: -191.180932 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -49.474 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: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -646.781276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.781276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.180687 (E_RNA) where: Base-Base interactions energy: -458.062 where: short stacking energy: -187.467 Base-Backbone interact. energy: -0.181 local terms energy: -188.938437 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -48.429 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -639.271560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.271560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.709671 (E_RNA) where: Base-Base interactions energy: -448.541 where: short stacking energy: -185.058 Base-Backbone interact. energy: -1.279 local terms energy: -192.889713 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -628.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.566674 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -182.253 Base-Backbone interact. energy: -1.266 local terms energy: -195.848976 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -609.346267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.346267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.194132 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -185.543 Base-Backbone interact. energy: 3.042 local terms energy: -164.528066 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -538.403622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.403622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.247384 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.810 local terms energy: -145.038111 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -761.740112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.740112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.195024 (E_RNA) where: Base-Base interactions energy: -539.072 where: short stacking energy: -214.808 Base-Backbone interact. energy: 0.989 local terms energy: -225.111869 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -723.881084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.881084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.412447 (E_RNA) where: Base-Base interactions energy: -497.556 where: short stacking energy: -224.514 Base-Backbone interact. energy: -0.671 local terms energy: -226.184967 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -59.715 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -715.551569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.551569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.201854 (E_RNA) where: Base-Base interactions energy: -504.399 where: short stacking energy: -222.047 Base-Backbone interact. energy: 0.134 local terms energy: -211.937186 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -57.215 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -686.173171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.173171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.265398 (E_RNA) where: Base-Base interactions energy: -482.791 where: short stacking energy: -192.919 Base-Backbone interact. energy: -1.657 local terms energy: -203.817693 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -53.856 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: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -671.937370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.937370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.292092 (E_RNA) where: Base-Base interactions energy: -488.833 where: short stacking energy: -209.293 Base-Backbone interact. energy: -1.499 local terms energy: -181.959441 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -50.941 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: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -656.990647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.990647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.384009 (E_RNA) where: Base-Base interactions energy: -469.013 where: short stacking energy: -180.674 Base-Backbone interact. energy: -0.638 local terms energy: -187.732633 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.311 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -620.675537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.675537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.431587 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.921 local terms energy: -188.146468 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -43.082 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -610.491695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.491695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.448137 (E_RNA) where: Base-Base interactions energy: -458.757 where: short stacking energy: -191.442 Base-Backbone interact. energy: -0.996 local terms energy: -152.695521 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -563.684089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396639 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -148.044 Base-Backbone interact. energy: -1.465 local terms energy: -169.742146 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.021 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -551.690953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.541752 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.760 local terms energy: -153.385041 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 3.851 (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: 27 Temperature: 0.900000 Total energy: -758.447852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.447852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.293636 (E_RNA) where: Base-Base interactions energy: -538.372 where: short stacking energy: -219.262 Base-Backbone interact. energy: -1.114 local terms energy: -219.807194 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -60.070 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -728.290074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.290074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.477932 (E_RNA) where: Base-Base interactions energy: -508.293 where: short stacking energy: -229.368 Base-Backbone interact. energy: -1.677 local terms energy: -218.508676 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -64.459 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -730.380713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.380713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.479626 (E_RNA) where: Base-Base interactions energy: -519.415 where: short stacking energy: -214.448 Base-Backbone interact. energy: -0.838 local terms energy: -210.226103 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -708.067755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.067755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.346310 (E_RNA) where: Base-Base interactions energy: -523.913 where: short stacking energy: -215.116 Base-Backbone interact. energy: -1.534 local terms energy: -183.899123 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -52.657 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -669.571665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.571665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.906405 (E_RNA) where: Base-Base interactions energy: -473.646 where: short stacking energy: -200.894 Base-Backbone interact. energy: 0.237 local terms energy: -196.498015 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.890 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -665.302048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.302048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.982497 (E_RNA) where: Base-Base interactions energy: -473.623 where: short stacking energy: -202.195 Base-Backbone interact. energy: -0.457 local terms energy: -191.902781 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -51.723 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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -609.605331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.605331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.300745 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -188.947 Base-Backbone interact. energy: -0.865 local terms energy: -188.391034 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 7.695 (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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -611.171849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.639477 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -165.480 Base-Backbone interact. energy: 0.178 local terms energy: -181.843183 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 5.468 (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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -590.294525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910602 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -183.598 Base-Backbone interact. energy: 1.547 local terms energy: -165.578423 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -556.074014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459636 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -166.746 Base-Backbone interact. energy: 2.431 local terms energy: -170.703455 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -34.916 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -757.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.024627 (E_RNA) where: Base-Base interactions energy: -530.684 where: short stacking energy: -242.924 Base-Backbone interact. energy: -2.064 local terms energy: -225.276439 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -740.055483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.055483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.287627 (E_RNA) where: Base-Base interactions energy: -522.132 where: short stacking energy: -217.774 Base-Backbone interact. energy: -1.795 local terms energy: -217.360846 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -56.981 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: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -735.370903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.794122 (E_RNA) where: Base-Base interactions energy: -515.349 where: short stacking energy: -219.769 Base-Backbone interact. energy: -1.809 local terms energy: -218.636476 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -58.903 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -709.241552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.224400 (E_RNA) where: Base-Base interactions energy: -498.796 where: short stacking energy: -213.936 Base-Backbone interact. energy: -1.741 local terms energy: -210.687789 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -687.532521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.532521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.122192 (E_RNA) where: Base-Base interactions energy: -486.934 where: short stacking energy: -203.982 Base-Backbone interact. energy: -0.908 local terms energy: -200.280539 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -52.960 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: 28 Temperature: 1.150000 Total energy: -662.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.761925 (E_RNA) where: Base-Base interactions energy: -476.069 where: short stacking energy: -207.167 Base-Backbone interact. energy: -0.131 local terms energy: -186.561836 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -53.897 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -644.126399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.126399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.384691 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -192.505 Base-Backbone interact. energy: -0.308 local terms energy: -194.572675 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -584.609585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530663 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -166.404 Base-Backbone interact. energy: -2.574 local terms energy: -167.028602 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -575.944763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.944763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.328997 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -165.909 Base-Backbone interact. energy: -1.502 local terms energy: -164.318638 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -43.021 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -538.499403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.126849 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.300 local terms energy: -164.273417 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -750.257733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.257733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.560982 (E_RNA) where: Base-Base interactions energy: -512.797 where: short stacking energy: -207.891 Base-Backbone interact. energy: -1.767 local terms energy: -235.996488 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -63.920 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -750.161981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.161981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.666905 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -220.174 Base-Backbone interact. energy: -0.003 local terms energy: -225.085166 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -726.833508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.833508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.422585 (E_RNA) where: Base-Base interactions energy: -493.909 where: short stacking energy: -220.507 Base-Backbone interact. energy: -1.042 local terms energy: -232.471806 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -68.015 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -711.672429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.672429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.613348 (E_RNA) where: Base-Base interactions energy: -505.679 where: short stacking energy: -217.039 Base-Backbone interact. energy: -1.117 local terms energy: -205.816994 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -59.342 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -680.500271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.500271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.494946 (E_RNA) where: Base-Base interactions energy: -484.179 where: short stacking energy: -198.352 Base-Backbone interact. energy: 0.151 local terms energy: -197.467768 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -53.072 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: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -633.909240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.909240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.455690 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -178.211 Base-Backbone interact. energy: -1.341 local terms energy: -184.701480 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -48.060 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -645.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.091051 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -185.988 Base-Backbone interact. energy: -1.949 local terms energy: -204.015322 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -612.117660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201670 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -175.322 Base-Backbone interact. energy: -1.330 local terms energy: -174.902601 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -571.637432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354204 (E_RNA) where: Base-Base interactions energy: -415.030 where: short stacking energy: -181.511 Base-Backbone interact. energy: 0.084 local terms energy: -158.408082 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -36.067 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -564.122728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.171461 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -162.562 Base-Backbone interact. energy: -1.668 local terms energy: -164.314201 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -762.881989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.881989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.132740 (E_RNA) where: Base-Base interactions energy: -545.470 where: short stacking energy: -231.202 Base-Backbone interact. energy: -0.264 local terms energy: -217.398727 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -742.037755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.037755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.475063 (E_RNA) where: Base-Base interactions energy: -528.877 where: short stacking energy: -221.091 Base-Backbone interact. energy: -2.557 local terms energy: -211.041442 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -56.063 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -739.999501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.999501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.685433 (E_RNA) where: Base-Base interactions energy: -510.670 where: short stacking energy: -210.103 Base-Backbone interact. energy: -0.218 local terms energy: -229.797790 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -66.904 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: 30 Temperature: 1.050000 Total energy: -723.936751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.936751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.824618 (E_RNA) where: Base-Base interactions energy: -512.308 where: short stacking energy: -208.559 Base-Backbone interact. energy: -1.691 local terms energy: -211.825507 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -667.561575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.561575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.209061 (E_RNA) where: Base-Base interactions energy: -462.551 where: short stacking energy: -190.489 Base-Backbone interact. energy: -1.304 local terms energy: -204.353854 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -52.321 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -654.165035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.165035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.264751 (E_RNA) where: Base-Base interactions energy: -454.828 where: short stacking energy: -195.182 Base-Backbone interact. energy: 0.098 local terms energy: -200.534394 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -585.347361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.347361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.125865 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -169.867 Base-Backbone interact. energy: -2.487 local terms energy: -179.054787 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -601.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841310 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -168.556 Base-Backbone interact. energy: 0.972 local terms energy: -163.843709 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -567.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777686 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.148 local terms energy: -168.488487 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -562.902838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731155 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -151.107 Base-Backbone interact. energy: -1.825 local terms energy: -158.826191 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -36.344 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -749.990786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.990786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.065361 (E_RNA) where: Base-Base interactions energy: -522.015 where: short stacking energy: -221.908 Base-Backbone interact. energy: -1.996 local terms energy: -226.054294 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -61.954 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -735.732956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.732956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.149342 (E_RNA) where: Base-Base interactions energy: -514.608 where: short stacking energy: -234.009 Base-Backbone interact. energy: 0.028 local terms energy: -221.568877 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -65.554 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -736.201575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.201575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.594086 (E_RNA) where: Base-Base interactions energy: -514.129 where: short stacking energy: -227.619 Base-Backbone interact. energy: -0.351 local terms energy: -222.114288 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -60.519 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -691.591070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.591070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.769222 (E_RNA) where: Base-Base interactions energy: -488.952 where: short stacking energy: -210.132 Base-Backbone interact. energy: -2.128 local terms energy: -200.689205 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -57.546 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -682.948820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.948820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.157613 (E_RNA) where: Base-Base interactions energy: -478.140 where: short stacking energy: -204.560 Base-Backbone interact. energy: -1.109 local terms energy: -204.908940 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 1.209 (S_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: -651.596532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.596532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.053897 (E_RNA) where: Base-Base interactions energy: -464.676 where: short stacking energy: -184.524 Base-Backbone interact. energy: 4.904 local terms energy: -192.281793 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.104 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: 31 Temperature: 1.200000 Total energy: -605.425975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524454 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.008 local terms energy: -170.490047 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -45.697 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -579.374031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911020 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.783 local terms energy: -171.342820 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -593.956391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731901 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -170.588 Base-Backbone interact. energy: 1.445 local terms energy: -164.469852 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -36.622 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: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -557.443626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840166 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.448 local terms energy: -165.644593 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 8.397 (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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -759.167133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.167133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.048168 (E_RNA) where: Base-Base interactions energy: -542.426 where: short stacking energy: -240.270 Base-Backbone interact. energy: -0.935 local terms energy: -217.687096 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -63.855 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -731.551740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.551740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.803538 (E_RNA) where: Base-Base interactions energy: -505.375 where: short stacking energy: -220.219 Base-Backbone interact. energy: -0.381 local terms energy: -226.047441 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -64.412 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -711.944449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.944449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.709693 (E_RNA) where: Base-Base interactions energy: -483.412 where: short stacking energy: -217.481 Base-Backbone interact. energy: -1.038 local terms energy: -228.259634 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -56.323 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -719.370813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.370813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.616714 (E_RNA) where: Base-Base interactions energy: -507.635 where: short stacking energy: -222.357 Base-Backbone interact. energy: -0.435 local terms energy: -212.546971 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -690.005546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.005546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.556874 (E_RNA) where: Base-Base interactions energy: -501.167 where: short stacking energy: -206.270 Base-Backbone interact. energy: -1.885 local terms energy: -188.505380 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -55.457 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -653.967948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.967948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.687792 (E_RNA) where: Base-Base interactions energy: -456.644 where: short stacking energy: -190.640 Base-Backbone interact. energy: -0.120 local terms energy: -197.923798 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -42.666 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -601.292699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369542 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -164.725 Base-Backbone interact. energy: -1.026 local terms energy: -179.467858 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 4.077 (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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -616.058289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.058289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.603612 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -185.781 Base-Backbone interact. energy: 0.395 local terms energy: -183.499643 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -578.636610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605276 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -174.131 Base-Backbone interact. energy: -1.731 local terms energy: -172.788180 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 5.969 (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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -539.018516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.018516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480434 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -152.745 Base-Backbone interact. energy: 0.037 local terms energy: -160.199327 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -39.497 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -761.394979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.394979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.554917 (E_RNA) where: Base-Base interactions energy: -538.552 where: short stacking energy: -235.557 Base-Backbone interact. energy: -0.735 local terms energy: -222.267715 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -67.996 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: 33 Temperature: 0.950000 Total energy: -759.465916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.465916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.245074 (E_RNA) where: Base-Base interactions energy: -533.806 where: short stacking energy: -236.049 Base-Backbone interact. energy: -0.325 local terms energy: -226.114439 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -65.825 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -729.860834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.860834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.924553 (E_RNA) where: Base-Base interactions energy: -512.492 where: short stacking energy: -206.296 Base-Backbone interact. energy: -1.934 local terms energy: -217.499007 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -708.937916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.937916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.570050 (E_RNA) where: Base-Base interactions energy: -483.308 where: short stacking energy: -222.222 Base-Backbone interact. energy: -0.751 local terms energy: -226.510725 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -682.292123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.292123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.410787 (E_RNA) where: Base-Base interactions energy: -489.510 where: short stacking energy: -211.730 Base-Backbone interact. energy: -0.821 local terms energy: -192.079945 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -664.099647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.099647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.872420 (E_RNA) where: Base-Base interactions energy: -464.212 where: short stacking energy: -180.447 Base-Backbone interact. energy: -0.972 local terms energy: -199.688252 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -599.357629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373812 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.648 local terms energy: -178.170995 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -42.400 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -602.832243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689835 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -171.571 Base-Backbone interact. energy: 0.072 local terms energy: -169.285810 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -593.924505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289011 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -179.640 Base-Backbone interact. energy: 2.546 local terms energy: -167.321237 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -580.648345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849364 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -175.075 Base-Backbone interact. energy: -1.428 local terms energy: -151.915622 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.465 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -761.802274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.802274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.953358 (E_RNA) where: Base-Base interactions energy: -534.500 where: short stacking energy: -229.867 Base-Backbone interact. energy: -1.084 local terms energy: -226.369865 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -751.797102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.797102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.381219 (E_RNA) where: Base-Base interactions energy: -531.598 where: short stacking energy: -222.757 Base-Backbone interact. energy: -0.168 local terms energy: -220.615687 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -63.879 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -740.817179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.817179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.940433 (E_RNA) where: Base-Base interactions energy: -522.344 where: short stacking energy: -228.793 Base-Backbone interact. energy: -2.732 local terms energy: -216.864511 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -722.994431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.994431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.267107 (E_RNA) where: Base-Base interactions energy: -505.376 where: short stacking energy: -218.344 Base-Backbone interact. energy: -0.436 local terms energy: -218.455162 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -62.102 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -711.481946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.481946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.037145 (E_RNA) where: Base-Base interactions energy: -501.085 where: short stacking energy: -213.140 Base-Backbone interact. energy: -2.099 local terms energy: -208.853481 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -62.623 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -660.160452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.160452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.284648 (E_RNA) where: Base-Base interactions energy: -471.674 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.484 local terms energy: -189.126251 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -48.476 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: 34 Temperature: 1.200000 Total energy: -658.352013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.352013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.805101 (E_RNA) where: Base-Base interactions energy: -454.258 where: short stacking energy: -204.548 Base-Backbone interact. energy: -1.541 local terms energy: -203.006498 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -52.300 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -582.408817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643109 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.257 local terms energy: -185.405079 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -38.834 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -602.253066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.475832 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -173.655 Base-Backbone interact. energy: 1.619 local terms energy: -176.902070 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -609.451572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699002 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -178.981 Base-Backbone interact. energy: -0.985 local terms energy: -178.062328 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -760.633594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.633594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.305179 (E_RNA) where: Base-Base interactions energy: -526.901 where: short stacking energy: -220.323 Base-Backbone interact. energy: -2.079 local terms energy: -232.324915 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -64.048 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -737.712222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.712222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.271709 (E_RNA) where: Base-Base interactions energy: -494.941 where: short stacking energy: -224.637 Base-Backbone interact. energy: -1.299 local terms energy: -243.031857 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -732.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.742958 (E_RNA) where: Base-Base interactions energy: -532.793 where: short stacking energy: -225.917 Base-Backbone interact. energy: -0.367 local terms energy: -200.583410 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -59.605 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -743.409687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.409687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.032027 (E_RNA) where: Base-Base interactions energy: -512.842 where: short stacking energy: -227.992 Base-Backbone interact. energy: -0.908 local terms energy: -231.281458 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -670.004455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.004455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.052525 (E_RNA) where: Base-Base interactions energy: -487.744 where: short stacking energy: -207.934 Base-Backbone interact. energy: -2.425 local terms energy: -181.883906 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -650.245424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.245424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.613059 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -202.600 Base-Backbone interact. energy: 1.607 local terms energy: -183.720726 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.102 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: 35 Temperature: 1.200000 Total energy: -662.518388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.518388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.976266 (E_RNA) where: Base-Base interactions energy: -469.942 where: short stacking energy: -199.053 Base-Backbone interact. energy: -1.184 local terms energy: -191.849724 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -54.646 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -605.571030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.571030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.751800 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -190.620 Base-Backbone interact. energy: -1.984 local terms energy: -178.275760 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -584.148490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833036 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -159.934 Base-Backbone interact. energy: 1.679 local terms energy: -171.786266 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -578.807467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098761 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -167.049 Base-Backbone interact. energy: 3.053 local terms energy: -181.694807 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -43.423 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -767.705663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.705663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.878381 (E_RNA) where: Base-Base interactions energy: -532.209 where: short stacking energy: -237.879 Base-Backbone interact. energy: -1.049 local terms energy: -235.620094 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -69.059 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -741.824541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.824541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.234803 (E_RNA) where: Base-Base interactions energy: -518.664 where: short stacking energy: -211.424 Base-Backbone interact. energy: -0.690 local terms energy: -222.881107 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -59.486 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: 36 Temperature: 1.000000 Total energy: -745.513740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.513740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.881521 (E_RNA) where: Base-Base interactions energy: -537.068 where: short stacking energy: -216.883 Base-Backbone interact. energy: -2.324 local terms energy: -206.489895 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -60.464 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -704.322580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.069229 (E_RNA) where: Base-Base interactions energy: -489.727 where: short stacking energy: -210.186 Base-Backbone interact. energy: -0.898 local terms energy: -215.443771 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -59.893 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -679.046050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.046050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.377713 (E_RNA) where: Base-Base interactions energy: -470.298 where: short stacking energy: -208.980 Base-Backbone interact. energy: -0.695 local terms energy: -208.384918 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -53.859 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -627.664030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.664030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.375747 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -184.248 Base-Backbone interact. energy: -0.562 local terms energy: -188.062498 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -38.233 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -634.759654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.759654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.521648 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -191.330 Base-Backbone interact. energy: -0.185 local terms energy: -185.830797 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -40.000 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -607.725158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211947 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.822 local terms energy: -178.455250 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -41.449 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -566.674728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929688 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -170.250 Base-Backbone interact. energy: 0.264 local terms energy: -164.930651 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -40.462 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -600.091411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.408772 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -182.597 Base-Backbone interact. energy: -1.807 local terms energy: -165.790037 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -45.363 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -752.996088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.996088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.707578 (E_RNA) where: Base-Base interactions energy: -520.005 where: short stacking energy: -222.730 Base-Backbone interact. energy: -2.586 local terms energy: -231.116843 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -60.819 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: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -746.075613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.785289 (E_RNA) where: Base-Base interactions energy: -519.256 where: short stacking energy: -221.102 Base-Backbone interact. energy: -1.041 local terms energy: -226.488429 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -55.106 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: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -745.342087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.342087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.736801 (E_RNA) where: Base-Base interactions energy: -520.644 where: short stacking energy: -217.698 Base-Backbone interact. energy: -0.229 local terms energy: -224.864013 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -62.607 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -717.520461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.520461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.872512 (E_RNA) where: Base-Base interactions energy: -505.536 where: short stacking energy: -197.944 Base-Backbone interact. energy: -0.676 local terms energy: -212.660524 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -683.926394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.471714 (E_RNA) where: Base-Base interactions energy: -480.873 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.732 local terms energy: -202.866162 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -60.021 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -677.649024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.649024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.427081 (E_RNA) where: Base-Base interactions energy: -482.425 where: short stacking energy: -199.680 Base-Backbone interact. energy: -1.305 local terms energy: -194.697184 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -46.904 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -643.752681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.919558 (E_RNA) where: Base-Base interactions energy: -457.262 where: short stacking energy: -186.290 Base-Backbone interact. energy: 0.091 local terms energy: -186.748753 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -620.918650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.918650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.947335 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -180.225 Base-Backbone interact. energy: -0.012 local terms energy: -179.151498 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -586.629647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501013 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -181.109 Base-Backbone interact. energy: 1.286 local terms energy: -190.509618 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -591.182131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468699 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.955 local terms energy: -168.786511 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -748.344922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.344922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.980852 (E_RNA) where: Base-Base interactions energy: -526.893 where: short stacking energy: -223.199 Base-Backbone interact. energy: 0.496 local terms energy: -222.583440 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -60.966 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -756.006358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.006358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.238408 (E_RNA) where: Base-Base interactions energy: -534.872 where: short stacking energy: -216.461 Base-Backbone interact. energy: -1.368 local terms energy: -220.998936 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -54.412 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: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -742.260717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.260717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.547390 (E_RNA) where: Base-Base interactions energy: -528.201 where: short stacking energy: -212.251 Base-Backbone interact. energy: -1.059 local terms energy: -213.287751 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -51.650 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -713.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.043288 (E_RNA) where: Base-Base interactions energy: -506.258 where: short stacking energy: -210.571 Base-Backbone interact. energy: 0.921 local terms energy: -209.706993 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -55.788 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -693.965286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.965286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.360591 (E_RNA) where: Base-Base interactions energy: -479.044 where: short stacking energy: -204.919 Base-Backbone interact. energy: -1.458 local terms energy: -213.858451 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -55.244 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -656.573327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.573327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.685189 (E_RNA) where: Base-Base interactions energy: -467.190 where: short stacking energy: -200.991 Base-Backbone interact. energy: -0.408 local terms energy: -189.086681 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -623.610439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.610439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.150363 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -180.760 Base-Backbone interact. energy: 0.836 local terms energy: -174.699493 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -41.447 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: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -629.846534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.846534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.718014 (E_RNA) where: Base-Base interactions energy: -460.644 where: short stacking energy: -181.109 Base-Backbone interact. energy: -1.270 local terms energy: -170.803426 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -593.203820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257321 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.668 local terms energy: -179.261225 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -44.388 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -572.621421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398462 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -162.299 Base-Backbone interact. energy: -1.689 local terms energy: -171.682163 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -777.633221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.633221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.000558 (E_RNA) where: Base-Base interactions energy: -543.003 where: short stacking energy: -219.689 Base-Backbone interact. energy: -0.699 local terms energy: -234.298751 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -60.414 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -732.765774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.765774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.638684 (E_RNA) where: Base-Base interactions energy: -511.459 where: short stacking energy: -227.657 Base-Backbone interact. energy: -1.095 local terms energy: -221.084422 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.873 (S_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: 39 Temperature: 1.000000 Total energy: -725.459663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.459663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.769564 (E_RNA) where: Base-Base interactions energy: -503.891 where: short stacking energy: -217.268 Base-Backbone interact. energy: -2.091 local terms energy: -219.787580 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -64.078 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -684.899084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.899084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.692050 (E_RNA) where: Base-Base interactions energy: -485.526 where: short stacking energy: -207.674 Base-Backbone interact. energy: -0.531 local terms energy: -199.635209 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -58.461 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -707.487734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.487734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.107150 (E_RNA) where: Base-Base interactions energy: -508.447 where: short stacking energy: -220.230 Base-Backbone interact. energy: 2.207 local terms energy: -201.867115 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -52.919 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: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -682.362562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.362562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.132820 (E_RNA) where: Base-Base interactions energy: -477.409 where: short stacking energy: -220.340 Base-Backbone interact. energy: -1.007 local terms energy: -204.717044 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -60.230 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -648.470381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.470381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.907094 (E_RNA) where: Base-Base interactions energy: -447.498 where: short stacking energy: -196.420 Base-Backbone interact. energy: -0.950 local terms energy: -200.458593 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -50.363 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -624.462725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.462725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.637832 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -175.729 Base-Backbone interact. energy: 0.871 local terms energy: -180.154482 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -570.121112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648088 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.620 local terms energy: -162.850061 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -551.422158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018731 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -155.878 Base-Backbone interact. energy: -1.229 local terms energy: -168.343713 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -775.568088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.568088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.719141 (E_RNA) where: Base-Base interactions energy: -542.713 where: short stacking energy: -227.464 Base-Backbone interact. energy: -0.897 local terms energy: -232.109495 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -738.454920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.454920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.676321 (E_RNA) where: Base-Base interactions energy: -537.049 where: short stacking energy: -218.263 Base-Backbone interact. energy: -0.734 local terms energy: -200.893170 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.672 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -741.572742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.572742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.555254 (E_RNA) where: Base-Base interactions energy: -525.211 where: short stacking energy: -217.034 Base-Backbone interact. energy: -0.827 local terms energy: -219.516989 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -685.965353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.965353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.184632 (E_RNA) where: Base-Base interactions energy: -474.351 where: short stacking energy: -200.655 Base-Backbone interact. energy: -0.638 local terms energy: -211.195993 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -708.002599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.002599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.280938 (E_RNA) where: Base-Base interactions energy: -502.460 where: short stacking energy: -211.788 Base-Backbone interact. energy: -0.221 local terms energy: -205.599758 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -58.936 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -668.903485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.903485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.582680 (E_RNA) where: Base-Base interactions energy: -485.002 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.136 local terms energy: -185.444225 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -627.893249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.893249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.571054 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -181.943 Base-Backbone interact. energy: -1.331 local terms energy: -201.168139 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 7.678 (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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -605.542458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685328 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -178.365 Base-Backbone interact. energy: -2.724 local terms energy: -176.205411 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -35.949 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: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -593.615382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073766 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.507 local terms energy: -173.654047 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -38.280 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -559.087526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029998 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -159.159 Base-Backbone interact. energy: 0.149 local terms energy: -169.912875 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -766.148474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.148474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.443542 (E_RNA) where: Base-Base interactions energy: -532.873 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.520 local terms energy: -233.050120 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -63.149 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -742.864156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.864156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.234645 (E_RNA) where: Base-Base interactions energy: -523.898 where: short stacking energy: -213.939 Base-Backbone interact. energy: -1.089 local terms energy: -221.246921 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -717.788861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.788861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.905195 (E_RNA) where: Base-Base interactions energy: -505.979 where: short stacking energy: -223.114 Base-Backbone interact. energy: -1.915 local terms energy: -210.010913 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -716.181836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.181836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.443284 (E_RNA) where: Base-Base interactions energy: -502.019 where: short stacking energy: -215.986 Base-Backbone interact. energy: 0.344 local terms energy: -214.768387 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -669.217082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.217082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.564298 (E_RNA) where: Base-Base interactions energy: -480.487 where: short stacking energy: -191.585 Base-Backbone interact. energy: -0.015 local terms energy: -189.062214 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.490 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -675.623148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.623148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.257962 (E_RNA) where: Base-Base interactions energy: -490.409 where: short stacking energy: -196.454 Base-Backbone interact. energy: -1.898 local terms energy: -185.950886 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -633.918000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.918000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.246927 (E_RNA) where: Base-Base interactions energy: -450.120 where: short stacking energy: -170.325 Base-Backbone interact. energy: 0.213 local terms energy: -189.339333 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 5.329 (S_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: 41 Temperature: 1.250000 Total energy: -630.292830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.292830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.488913 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -178.195 Base-Backbone interact. energy: -0.733 local terms energy: -190.629224 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -600.351427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545339 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.373 local terms energy: -167.498638 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -575.681619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506191 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -162.959 Base-Backbone interact. energy: -2.178 local terms energy: -168.912850 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -785.428616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.428616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.686882 (E_RNA) where: Base-Base interactions energy: -564.337 where: short stacking energy: -235.908 Base-Backbone interact. energy: -2.305 local terms energy: -219.044787 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -65.782 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -744.032313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.032313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.336998 (E_RNA) where: Base-Base interactions energy: -526.446 where: short stacking energy: -221.114 Base-Backbone interact. energy: -0.220 local terms energy: -217.670312 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -60.847 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -730.634803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.634803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.943305 (E_RNA) where: Base-Base interactions energy: -519.269 where: short stacking energy: -223.811 Base-Backbone interact. energy: -0.184 local terms energy: -211.489555 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -61.906 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -715.240475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.240475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.674060 (E_RNA) where: Base-Base interactions energy: -497.824 where: short stacking energy: -225.925 Base-Backbone interact. energy: -0.741 local terms energy: -218.108434 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -669.583923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.583923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.928727 (E_RNA) where: Base-Base interactions energy: -471.562 where: short stacking energy: -189.822 Base-Backbone interact. energy: 0.250 local terms energy: -199.616732 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -644.424121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.424121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.322108 (E_RNA) where: Base-Base interactions energy: -469.890 where: short stacking energy: -184.555 Base-Backbone interact. energy: 0.051 local terms energy: -175.483216 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -45.507 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -627.350023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.350023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.988730 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.845 local terms energy: -200.890005 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -52.809 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -640.586600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.586600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.737577 (E_RNA) where: Base-Base interactions energy: -457.158 where: short stacking energy: -182.388 Base-Backbone interact. energy: -1.359 local terms energy: -187.220715 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -602.579075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.579075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.975826 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -185.351 Base-Backbone interact. energy: -1.430 local terms energy: -165.871283 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -41.991 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -577.693840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736931 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -164.925 Base-Backbone interact. energy: 1.235 local terms energy: -181.328147 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -781.623316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.623316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.815067 (E_RNA) where: Base-Base interactions energy: -548.301 where: short stacking energy: -232.599 Base-Backbone interact. energy: -0.632 local terms energy: -232.882096 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -758.182580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.182580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.249815 (E_RNA) where: Base-Base interactions energy: -521.611 where: short stacking energy: -218.603 Base-Backbone interact. energy: -0.590 local terms energy: -236.048722 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -714.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.380771 (E_RNA) where: Base-Base interactions energy: -497.807 where: short stacking energy: -221.594 Base-Backbone interact. energy: -1.821 local terms energy: -216.752815 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -64.170 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -690.017046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.017046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.620253 (E_RNA) where: Base-Base interactions energy: -495.174 where: short stacking energy: -202.408 Base-Backbone interact. energy: -0.522 local terms energy: -194.924231 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -49.955 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -707.298409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.298409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.621665 (E_RNA) where: Base-Base interactions energy: -506.409 where: short stacking energy: -197.547 Base-Backbone interact. energy: 0.192 local terms energy: -201.404206 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -57.005 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -665.127058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.127058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.411833 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -196.169 Base-Backbone interact. energy: -1.267 local terms energy: -202.907870 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -675.403263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.403263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.956523 (E_RNA) where: Base-Base interactions energy: -475.533 where: short stacking energy: -202.041 Base-Backbone interact. energy: -1.114 local terms energy: -199.310447 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -54.461 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -641.181867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.181867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.534501 (E_RNA) where: Base-Base interactions energy: -456.464 where: short stacking energy: -178.404 Base-Backbone interact. energy: -1.195 local terms energy: -186.875183 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -603.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472439 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -182.101 Base-Backbone interact. energy: -0.220 local terms energy: -177.473839 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.248 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -548.565113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676044 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.179 local terms energy: -164.391480 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -766.366547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.366547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.550051 (E_RNA) where: Base-Base interactions energy: -543.305 where: short stacking energy: -225.411 Base-Backbone interact. energy: -1.806 local terms energy: -221.439797 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -59.929 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: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -765.848474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.848474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.976143 (E_RNA) where: Base-Base interactions energy: -537.325 where: short stacking energy: -220.007 Base-Backbone interact. energy: -1.352 local terms energy: -227.299376 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -729.890983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.890983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.335333 (E_RNA) where: Base-Base interactions energy: -519.563 where: short stacking energy: -212.718 Base-Backbone interact. energy: -1.221 local terms energy: -210.551256 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -55.942 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -679.605941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.605941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.650749 (E_RNA) where: Base-Base interactions energy: -482.592 where: short stacking energy: -196.449 Base-Backbone interact. energy: -0.200 local terms energy: -196.858559 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -699.253659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.253659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.516810 (E_RNA) where: Base-Base interactions energy: -498.773 where: short stacking energy: -204.513 Base-Backbone interact. energy: 1.874 local terms energy: -202.618410 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -57.570 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -674.379176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.379176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.827660 (E_RNA) where: Base-Base interactions energy: -474.334 where: short stacking energy: -191.838 Base-Backbone interact. energy: 0.367 local terms energy: -200.860903 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -47.553 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -661.574448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.574448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.922922 (E_RNA) where: Base-Base interactions energy: -464.152 where: short stacking energy: -204.076 Base-Backbone interact. energy: -1.160 local terms energy: -196.611146 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -52.908 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -602.927297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501882 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -168.742 Base-Backbone interact. energy: -1.806 local terms energy: -175.142501 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -40.290 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -601.794957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015192 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.659 local terms energy: -180.123752 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -38.152 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -572.052627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631725 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.717 local terms energy: -158.537923 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -759.343897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.343897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.582463 (E_RNA) where: Base-Base interactions energy: -531.031 where: short stacking energy: -221.945 Base-Backbone interact. energy: -2.290 local terms energy: -226.261524 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -58.562 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: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -740.062911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.392267 (E_RNA) where: Base-Base interactions energy: -520.193 where: short stacking energy: -234.384 Base-Backbone interact. energy: -0.464 local terms energy: -219.735683 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -61.222 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -742.618719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.618719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.054470 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -210.555 Base-Backbone interact. energy: -1.967 local terms energy: -229.179400 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -62.275 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -714.765467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.765467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.555222 (E_RNA) where: Base-Base interactions energy: -505.471 where: short stacking energy: -210.629 Base-Backbone interact. energy: -2.421 local terms energy: -207.662612 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -55.360 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -672.831047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.831047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.063529 (E_RNA) where: Base-Base interactions energy: -470.953 where: short stacking energy: -194.161 Base-Backbone interact. energy: -1.034 local terms energy: -201.076015 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -669.174445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.174445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.569687 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.209 local terms energy: -187.404882 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -53.979 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: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -667.573624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.573624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.696214 (E_RNA) where: Base-Base interactions energy: -475.943 where: short stacking energy: -191.701 Base-Backbone interact. energy: -0.663 local terms energy: -191.089888 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -604.892017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.892017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034415 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -175.319 Base-Backbone interact. energy: -1.704 local terms energy: -173.408347 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -626.404075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.404075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.420103 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -178.020 Base-Backbone interact. energy: -0.542 local terms energy: -185.089272 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -569.408239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580299 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -152.328 Base-Backbone interact. energy: -2.214 local terms energy: -177.528549 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -37.785 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: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -756.637032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.637032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.653131 (E_RNA) where: Base-Base interactions energy: -523.010 where: short stacking energy: -217.714 Base-Backbone interact. energy: -1.683 local terms energy: -232.960490 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -61.664 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -758.419476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.419476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.874548 (E_RNA) where: Base-Base interactions energy: -531.214 where: short stacking energy: -229.853 Base-Backbone interact. energy: -0.336 local terms energy: -227.325264 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -62.076 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -728.032830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.032830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.449602 (E_RNA) where: Base-Base interactions energy: -522.892 where: short stacking energy: -217.462 Base-Backbone interact. energy: -0.115 local terms energy: -205.442880 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -60.940 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -732.793092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.793092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.090140 (E_RNA) where: Base-Base interactions energy: -525.933 where: short stacking energy: -215.395 Base-Backbone interact. energy: -1.480 local terms energy: -205.676713 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -52.322 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -672.559264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.559264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.307447 (E_RNA) where: Base-Base interactions energy: -483.909 where: short stacking energy: -203.505 Base-Backbone interact. energy: -1.539 local terms energy: -187.859815 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.748 (S_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: 46 Temperature: 1.150000 Total energy: -692.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.836885 (E_RNA) where: Base-Base interactions energy: -498.935 where: short stacking energy: -205.836 Base-Backbone interact. energy: 0.082 local terms energy: -193.983747 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -54.124 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -645.037172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.037172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.634530 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -181.511 Base-Backbone interact. energy: -0.852 local terms energy: -202.180285 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -639.050434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.050434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.395754 (E_RNA) where: Base-Base interactions energy: -458.080 where: short stacking energy: -187.203 Base-Backbone interact. energy: -0.952 local terms energy: -180.364121 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -51.962 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -603.054363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.719370 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -184.888 Base-Backbone interact. energy: 1.297 local terms energy: -178.188205 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -585.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499194 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -169.521 Base-Backbone interact. energy: 0.042 local terms energy: -156.503172 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -753.058898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.058898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.468509 (E_RNA) where: Base-Base interactions energy: -516.683 where: short stacking energy: -228.052 Base-Backbone interact. energy: -1.074 local terms energy: -235.711446 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -63.057 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -755.978868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.978868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.409244 (E_RNA) where: Base-Base interactions energy: -531.401 where: short stacking energy: -224.571 Base-Backbone interact. energy: -1.884 local terms energy: -224.124289 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -59.751 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -730.815190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.815190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.885271 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -223.785 Base-Backbone interact. energy: -2.005 local terms energy: -215.156249 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -702.745903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.745903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.036718 (E_RNA) where: Base-Base interactions energy: -501.589 where: short stacking energy: -204.966 Base-Backbone interact. energy: -0.862 local terms energy: -200.585307 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.830 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: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -707.223683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.223683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.481502 (E_RNA) where: Base-Base interactions energy: -497.319 where: short stacking energy: -211.165 Base-Backbone interact. energy: 0.888 local terms energy: -211.050819 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -57.198 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: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -654.486578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.486578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.962726 (E_RNA) where: Base-Base interactions energy: -456.201 where: short stacking energy: -186.053 Base-Backbone interact. energy: -1.366 local terms energy: -199.395674 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -650.854074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.854074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.447963 (E_RNA) where: Base-Base interactions energy: -464.902 where: short stacking energy: -192.073 Base-Backbone interact. energy: -1.191 local terms energy: -185.354754 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -45.972 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: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -610.927060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.927060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184925 (E_RNA) where: Base-Base interactions energy: -453.562 where: short stacking energy: -174.142 Base-Backbone interact. energy: 1.821 local terms energy: -160.444152 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -45.234 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -599.147646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821008 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -187.142 Base-Backbone interact. energy: -1.463 local terms energy: -177.054228 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -47.211 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -590.782887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539749 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -177.748 Base-Backbone interact. energy: -1.059 local terms energy: -173.697632 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.757 (S_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: 48 Temperature: 0.900000 Total energy: -770.777745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.777745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.971617 (E_RNA) where: Base-Base interactions energy: -540.786 where: short stacking energy: -227.866 Base-Backbone interact. energy: -2.211 local terms energy: -227.975455 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -62.005 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -754.641898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.641898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.848727 (E_RNA) where: Base-Base interactions energy: -517.628 where: short stacking energy: -229.166 Base-Backbone interact. energy: -2.432 local terms energy: -234.788979 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -750.591013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.591013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.017951 (E_RNA) where: Base-Base interactions energy: -525.264 where: short stacking energy: -222.819 Base-Backbone interact. energy: -1.757 local terms energy: -223.996624 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -64.619 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -685.267009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.267009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.906924 (E_RNA) where: Base-Base interactions energy: -479.792 where: short stacking energy: -214.178 Base-Backbone interact. energy: -2.098 local terms energy: -204.017575 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.884 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: 48 Temperature: 1.100000 Total energy: -707.860161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.860161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.912745 (E_RNA) where: Base-Base interactions energy: -505.236 where: short stacking energy: -209.528 Base-Backbone interact. energy: -2.616 local terms energy: -201.061307 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -653.504872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.504872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.457537 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -184.950 Base-Backbone interact. energy: -1.005 local terms energy: -210.700576 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 2.953 (S_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: 48 Temperature: 1.200000 Total energy: -647.662774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.662774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.948383 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -194.994 Base-Backbone interact. energy: 0.864 local terms energy: -204.949101 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -48.341 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -631.249727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.249727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.805624 (E_RNA) where: Base-Base interactions energy: -458.066 where: short stacking energy: -184.423 Base-Backbone interact. energy: -1.494 local terms energy: -172.245611 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -44.668 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -628.935718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.935718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.237803 (E_RNA) where: Base-Base interactions energy: -452.591 where: short stacking energy: -180.422 Base-Backbone interact. energy: -1.266 local terms energy: -175.381100 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -47.478 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -560.613511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.613511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509316 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -165.029 Base-Backbone interact. energy: 0.025 local terms energy: -170.218624 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -769.553942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.553942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.807354 (E_RNA) where: Base-Base interactions energy: -545.606 where: short stacking energy: -228.782 Base-Backbone interact. energy: -0.814 local terms energy: -223.387709 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -66.284 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -750.543158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.543158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.870413 (E_RNA) where: Base-Base interactions energy: -521.601 where: short stacking energy: -227.516 Base-Backbone interact. energy: -2.241 local terms energy: -227.028613 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -57.637 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -719.383510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.383510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.671406 (E_RNA) where: Base-Base interactions energy: -498.230 where: short stacking energy: -211.309 Base-Backbone interact. energy: -1.129 local terms energy: -220.312354 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -56.719 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -716.050600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.050600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.230471 (E_RNA) where: Base-Base interactions energy: -506.637 where: short stacking energy: -210.380 Base-Backbone interact. energy: -1.421 local terms energy: -208.171751 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -55.357 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -669.681834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.681834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.153824 (E_RNA) where: Base-Base interactions energy: -467.856 where: short stacking energy: -205.487 Base-Backbone interact. energy: -0.917 local terms energy: -201.381614 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -58.990 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -653.943099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.943099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.367832 (E_RNA) where: Base-Base interactions energy: -462.820 where: short stacking energy: -196.144 Base-Backbone interact. energy: -0.550 local terms energy: -191.997654 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -647.270621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.270621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.900738 (E_RNA) where: Base-Base interactions energy: -468.980 where: short stacking energy: -199.032 Base-Backbone interact. energy: -0.885 local terms energy: -181.035703 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -623.999145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.999145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.573044 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.376 local terms energy: -187.135093 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.018 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: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -619.267543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.267543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.580889 (E_RNA) where: Base-Base interactions energy: -447.320 where: short stacking energy: -177.091 Base-Backbone interact. energy: 0.472 local terms energy: -172.733578 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -45.066 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -567.651078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531644 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.248 local terms energy: -140.950370 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -30.726 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -779.301238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.301238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.429628 (E_RNA) where: Base-Base interactions energy: -547.447 where: short stacking energy: -248.594 Base-Backbone interact. energy: -0.030 local terms energy: -231.952218 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -755.131781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.131781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.377267 (E_RNA) where: Base-Base interactions energy: -534.473 where: short stacking energy: -219.070 Base-Backbone interact. energy: 0.383 local terms energy: -221.287215 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -62.266 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: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -715.828544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.828544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.510639 (E_RNA) where: Base-Base interactions energy: -497.015 where: short stacking energy: -218.489 Base-Backbone interact. energy: -0.084 local terms energy: -219.411945 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -59.971 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -719.786018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.786018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.132814 (E_RNA) where: Base-Base interactions energy: -504.019 where: short stacking energy: -198.396 Base-Backbone interact. energy: -2.213 local terms energy: -213.900705 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -50.372 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -691.091976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.091976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.727943 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -204.207 Base-Backbone interact. energy: -3.544 local terms energy: -199.602446 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -50.718 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -654.054818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.054818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.408878 (E_RNA) where: Base-Base interactions energy: -458.734 where: short stacking energy: -199.808 Base-Backbone interact. energy: -0.133 local terms energy: -196.542444 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -656.374909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.374909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.616589 (E_RNA) where: Base-Base interactions energy: -487.570 where: short stacking energy: -212.538 Base-Backbone interact. energy: -1.513 local terms energy: -171.534108 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 4.242 (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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -637.803451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.803451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.536242 (E_RNA) where: Base-Base interactions energy: -452.533 where: short stacking energy: -191.091 Base-Backbone interact. energy: -1.974 local terms energy: -184.029427 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -54.634 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -615.015882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.015882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.689107 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -171.929 Base-Backbone interact. energy: 0.150 local terms energy: -190.238436 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -47.727 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -605.536527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732081 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -167.862 Base-Backbone interact. energy: 0.143 local terms energy: -173.004564 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -43.081 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -774.892522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.892522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.990814 (E_RNA) where: Base-Base interactions energy: -537.330 where: short stacking energy: -230.321 Base-Backbone interact. energy: -1.487 local terms energy: -236.173202 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -743.407251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.407251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.830290 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -217.367 Base-Backbone interact. energy: -1.785 local terms energy: -228.616639 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -57.424 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: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -699.790862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.790862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.002178 (E_RNA) where: Base-Base interactions energy: -490.773 where: short stacking energy: -197.778 Base-Backbone interact. energy: -0.641 local terms energy: -208.588944 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -50.028 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -720.067931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.067931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.513332 (E_RNA) where: Base-Base interactions energy: -505.663 where: short stacking energy: -207.634 Base-Backbone interact. energy: -0.663 local terms energy: -214.188095 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -679.024474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.024474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.195883 (E_RNA) where: Base-Base interactions energy: -481.743 where: short stacking energy: -203.048 Base-Backbone interact. energy: -1.404 local terms energy: -196.049167 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -673.356659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.628612 (E_RNA) where: Base-Base interactions energy: -477.400 where: short stacking energy: -171.639 Base-Backbone interact. energy: -1.113 local terms energy: -195.115831 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -52.575 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -606.746341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.746341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614606 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.632 local terms energy: -184.027909 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -616.176518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.176518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670194 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -184.823 Base-Backbone interact. energy: -1.205 local terms energy: -191.036526 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.601 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -642.571234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.571234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.935420 (E_RNA) where: Base-Base interactions energy: -455.191 where: short stacking energy: -191.238 Base-Backbone interact. energy: -1.563 local terms energy: -186.182126 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -46.812 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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -628.232031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.232031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.571531 (E_RNA) where: Base-Base interactions energy: -453.237 where: short stacking energy: -193.776 Base-Backbone interact. energy: -0.821 local terms energy: -175.513613 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.137 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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -776.241023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.241023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.572405 (E_RNA) where: Base-Base interactions energy: -550.057 where: short stacking energy: -236.037 Base-Backbone interact. energy: -0.273 local terms energy: -226.242351 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -58.403 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -748.294310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.294310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.617003 (E_RNA) where: Base-Base interactions energy: -520.173 where: short stacking energy: -236.608 Base-Backbone interact. energy: -2.589 local terms energy: -225.854715 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -65.290 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: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -721.116822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.116822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.254192 (E_RNA) where: Base-Base interactions energy: -523.906 where: short stacking energy: -215.897 Base-Backbone interact. energy: -1.945 local terms energy: -195.402328 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -693.720812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.720812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.057573 (E_RNA) where: Base-Base interactions energy: -480.134 where: short stacking energy: -189.055 Base-Backbone interact. energy: -1.778 local terms energy: -212.144887 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -48.777 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -690.497979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.497979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.745499 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -211.174 Base-Backbone interact. energy: -0.918 local terms energy: -190.787911 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -50.887 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -659.081320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.081320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.587205 (E_RNA) where: Base-Base interactions energy: -474.037 where: short stacking energy: -177.964 Base-Backbone interact. energy: -1.683 local terms energy: -183.866358 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -615.113843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.113843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.593445 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -177.840 Base-Backbone interact. energy: -2.644 local terms energy: -184.535290 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -645.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.123902 (E_RNA) where: Base-Base interactions energy: -465.644 where: short stacking energy: -197.581 Base-Backbone interact. energy: -0.938 local terms energy: -179.542238 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.412 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -630.803018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.803018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.815927 (E_RNA) where: Base-Base interactions energy: -449.809 where: short stacking energy: -176.606 Base-Backbone interact. energy: -0.238 local terms energy: -181.769049 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -42.195 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -561.906843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.139337 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.984 local terms energy: -151.423601 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -772.169322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.169322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.404211 (E_RNA) where: Base-Base interactions energy: -547.918 where: short stacking energy: -225.135 Base-Backbone interact. energy: -0.872 local terms energy: -223.614142 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -58.032 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -744.869189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.869189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.504330 (E_RNA) where: Base-Base interactions energy: -527.417 where: short stacking energy: -221.861 Base-Backbone interact. energy: -2.584 local terms energy: -215.502934 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -62.283 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -724.329610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.329610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.616288 (E_RNA) where: Base-Base interactions energy: -504.702 where: short stacking energy: -221.018 Base-Backbone interact. energy: -0.370 local terms energy: -219.544168 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -63.771 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -716.618363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.618363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.695887 (E_RNA) where: Base-Base interactions energy: -510.939 where: short stacking energy: -226.648 Base-Backbone interact. energy: -1.927 local terms energy: -203.830099 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -697.442822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.442822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.719752 (E_RNA) where: Base-Base interactions energy: -506.392 where: short stacking energy: -208.726 Base-Backbone interact. energy: -2.166 local terms energy: -189.161987 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -52.325 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -634.895129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.895129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.287544 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -183.554 Base-Backbone interact. energy: -0.993 local terms energy: -194.660471 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -45.509 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -607.065943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249762 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -182.649 Base-Backbone interact. energy: -1.903 local terms energy: -190.722483 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -627.099950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.099950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.559699 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.747 local terms energy: -184.841283 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -628.281278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.281278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.643370 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -198.767 Base-Backbone interact. energy: 0.822 local terms energy: -185.572540 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.002 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -580.035331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824318 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.732 local terms energy: -168.075325 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -41.156 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -775.022571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.022571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.223694 (E_RNA) where: Base-Base interactions energy: -547.183 where: short stacking energy: -226.619 Base-Backbone interact. energy: -2.313 local terms energy: -225.727336 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -746.296896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.296896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.502575 (E_RNA) where: Base-Base interactions energy: -527.057 where: short stacking energy: -207.322 Base-Backbone interact. energy: -3.137 local terms energy: -216.308355 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -60.053 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -765.999489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.999489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.243905 (E_RNA) where: Base-Base interactions energy: -535.924 where: short stacking energy: -237.435 Base-Backbone interact. energy: -1.755 local terms energy: -228.564457 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -68.283 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -717.195685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.195685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.930348 (E_RNA) where: Base-Base interactions energy: -496.311 where: short stacking energy: -202.392 Base-Backbone interact. energy: -1.392 local terms energy: -220.227052 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -58.601 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -708.088821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.088821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.446194 (E_RNA) where: Base-Base interactions energy: -497.726 where: short stacking energy: -207.164 Base-Backbone interact. energy: -2.097 local terms energy: -208.622755 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -55.441 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -667.298608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.298608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.007927 (E_RNA) where: Base-Base interactions energy: -463.908 where: short stacking energy: -194.194 Base-Backbone interact. energy: -0.893 local terms energy: -203.207253 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -57.603 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -639.190395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.190395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.457444 (E_RNA) where: Base-Base interactions energy: -449.453 where: short stacking energy: -187.025 Base-Backbone interact. energy: -0.180 local terms energy: -190.824988 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.773 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -616.027841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.027841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.373533 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.726 local terms energy: -179.055727 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -42.964 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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -615.556741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971661 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -175.816 Base-Backbone interact. energy: -0.393 local terms energy: -188.355676 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -42.261 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: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -576.396529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795965 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.833 local terms energy: -165.644770 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -30.241 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -769.056278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.056278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.193537 (E_RNA) where: Base-Base interactions energy: -535.733 where: short stacking energy: -231.074 Base-Backbone interact. energy: 0.474 local terms energy: -233.935236 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -70.085 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -741.612079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.612079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.051036 (E_RNA) where: Base-Base interactions energy: -524.091 where: short stacking energy: -211.554 Base-Backbone interact. energy: -0.399 local terms energy: -217.561809 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -56.896 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -738.458122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.458122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.873263 (E_RNA) where: Base-Base interactions energy: -524.219 where: short stacking energy: -227.035 Base-Backbone interact. energy: -0.380 local terms energy: -214.274073 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -64.024 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: 55 Temperature: 1.050000 Total energy: -719.327736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.327736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.605886 (E_RNA) where: Base-Base interactions energy: -516.632 where: short stacking energy: -204.396 Base-Backbone interact. energy: -0.794 local terms energy: -202.180549 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -52.504 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -692.431986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.431986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.126252 (E_RNA) where: Base-Base interactions energy: -499.504 where: short stacking energy: -211.113 Base-Backbone interact. energy: -1.901 local terms energy: -191.721508 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -52.425 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -670.686860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.686860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.446178 (E_RNA) where: Base-Base interactions energy: -474.958 where: short stacking energy: -198.273 Base-Backbone interact. energy: -0.274 local terms energy: -196.213369 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.263 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -657.062247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.062247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.172538 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -196.500 Base-Backbone interact. energy: -0.968 local terms energy: -184.781214 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -48.555 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -633.624821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.624821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.818804 (E_RNA) where: Base-Base interactions energy: -449.533 where: short stacking energy: -191.650 Base-Backbone interact. energy: -0.283 local terms energy: -184.002718 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -626.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.481617 (E_RNA) where: Base-Base interactions energy: -448.154 where: short stacking energy: -181.620 Base-Backbone interact. energy: -1.763 local terms energy: -177.565265 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -558.251022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922948 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.002 local terms energy: -160.334914 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -37.646 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -762.385579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.385579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.771647 (E_RNA) where: Base-Base interactions energy: -531.155 where: short stacking energy: -230.263 Base-Backbone interact. energy: -0.846 local terms energy: -230.770608 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -62.696 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -747.393359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.393359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.398881 (E_RNA) where: Base-Base interactions energy: -515.403 where: short stacking energy: -225.000 Base-Backbone interact. energy: -1.540 local terms energy: -230.455540 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -731.959395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.959395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.812587 (E_RNA) where: Base-Base interactions energy: -523.824 where: short stacking energy: -212.219 Base-Backbone interact. energy: -1.992 local terms energy: -206.996506 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -63.599 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -719.032539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.032539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.620504 (E_RNA) where: Base-Base interactions energy: -509.597 where: short stacking energy: -222.615 Base-Backbone interact. energy: -0.267 local terms energy: -209.756887 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -689.322363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.322363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.826656 (E_RNA) where: Base-Base interactions energy: -472.900 where: short stacking energy: -200.560 Base-Backbone interact. energy: -1.478 local terms energy: -215.449313 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -52.081 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -668.838582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.838582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.738564 (E_RNA) where: Base-Base interactions energy: -466.463 where: short stacking energy: -206.225 Base-Backbone interact. energy: -2.151 local terms energy: -201.124233 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -51.055 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -648.796790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.796790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.536222 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -192.422 Base-Backbone interact. energy: -0.021 local terms energy: -205.170683 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -46.328 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -602.282389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780920 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -194.003 Base-Backbone interact. energy: -0.508 local terms energy: -165.874995 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -42.743 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -590.960733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465938 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.918 local terms energy: -178.790918 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -42.726 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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -573.128153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.564523 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -166.759 Base-Backbone interact. energy: 1.393 local terms energy: -157.335056 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -760.684775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.684775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.394615 (E_RNA) where: Base-Base interactions energy: -521.665 where: short stacking energy: -222.325 Base-Backbone interact. energy: -1.858 local terms energy: -237.871156 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -62.702 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -740.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.898310 (E_RNA) where: Base-Base interactions energy: -519.343 where: short stacking energy: -221.518 Base-Backbone interact. energy: -1.325 local terms energy: -220.230306 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -64.150 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -739.975355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.975355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.150208 (E_RNA) where: Base-Base interactions energy: -513.397 where: short stacking energy: -214.879 Base-Backbone interact. energy: -0.885 local terms energy: -225.867833 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -64.656 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -745.184134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.184134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.585879 (E_RNA) where: Base-Base interactions energy: -544.411 where: short stacking energy: -216.213 Base-Backbone interact. energy: -0.811 local terms energy: -200.363340 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -56.558 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -691.043980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.043980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.847543 (E_RNA) where: Base-Base interactions energy: -492.928 where: short stacking energy: -220.653 Base-Backbone interact. energy: -0.379 local terms energy: -198.540790 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -54.882 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -670.480246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.480246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.259061 (E_RNA) where: Base-Base interactions energy: -474.261 where: short stacking energy: -202.238 Base-Backbone interact. energy: -0.057 local terms energy: -196.940982 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -48.067 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -658.331830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.331830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.894957 (E_RNA) where: Base-Base interactions energy: -482.066 where: short stacking energy: -208.085 Base-Backbone interact. energy: -2.283 local terms energy: -174.545726 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -50.236 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -636.857748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.857748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.488559 (E_RNA) where: Base-Base interactions energy: -456.403 where: short stacking energy: -182.200 Base-Backbone interact. energy: 0.584 local terms energy: -181.669238 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -565.688169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973205 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -162.289 Base-Backbone interact. energy: -1.463 local terms energy: -174.167379 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -37.243 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: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -586.226500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122088 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -159.079 Base-Backbone interact. energy: -2.035 local terms energy: -168.172784 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -771.345125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.345125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.626577 (E_RNA) where: Base-Base interactions energy: -540.341 where: short stacking energy: -228.522 Base-Backbone interact. energy: -1.748 local terms energy: -229.537161 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -63.530 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -750.748461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.748461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.212806 (E_RNA) where: Base-Base interactions energy: -528.830 where: short stacking energy: -228.859 Base-Backbone interact. energy: -1.574 local terms energy: -220.808709 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -60.368 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -739.279142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.279142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.635595 (E_RNA) where: Base-Base interactions energy: -512.375 where: short stacking energy: -229.855 Base-Backbone interact. energy: -1.612 local terms energy: -225.648573 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -65.986 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -714.864311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.864311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.056711 (E_RNA) where: Base-Base interactions energy: -510.319 where: short stacking energy: -208.582 Base-Backbone interact. energy: -1.747 local terms energy: -202.990759 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -49.505 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -673.628762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.628762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.955269 (E_RNA) where: Base-Base interactions energy: -485.057 where: short stacking energy: -201.475 Base-Backbone interact. energy: -1.404 local terms energy: -187.494210 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -53.056 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -655.580653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.580653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.157426 (E_RNA) where: Base-Base interactions energy: -464.522 where: short stacking energy: -203.824 Base-Backbone interact. energy: -0.229 local terms energy: -191.405957 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -56.875 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -672.779742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.779742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.387461 (E_RNA) where: Base-Base interactions energy: -470.144 where: short stacking energy: -190.755 Base-Backbone interact. energy: -1.532 local terms energy: -201.711549 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -53.343 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -619.426532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.426532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.082571 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -181.050 Base-Backbone interact. energy: -0.873 local terms energy: -186.520467 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -612.559543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.559543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.252836 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -183.876 Base-Backbone interact. energy: 0.289 local terms energy: -185.477652 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -45.731 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: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -554.331416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961101 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.473 local terms energy: -164.294561 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -749.577397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.577397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.675933 (E_RNA) where: Base-Base interactions energy: -532.289 where: short stacking energy: -212.022 Base-Backbone interact. energy: -2.781 local terms energy: -214.606200 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -745.520966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.520966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.952316 (E_RNA) where: Base-Base interactions energy: -512.562 where: short stacking energy: -233.840 Base-Backbone interact. energy: -1.278 local terms energy: -232.112590 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -68.394 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -737.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.288422 (E_RNA) where: Base-Base interactions energy: -515.713 where: short stacking energy: -222.078 Base-Backbone interact. energy: -0.947 local terms energy: -221.629008 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -59.037 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -725.724671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.724671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.430297 (E_RNA) where: Base-Base interactions energy: -524.275 where: short stacking energy: -231.901 Base-Backbone interact. energy: -1.041 local terms energy: -201.114063 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -59.571 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -697.801838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.801838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.876489 (E_RNA) where: Base-Base interactions energy: -481.600 where: short stacking energy: -196.919 Base-Backbone interact. energy: 2.093 local terms energy: -218.368926 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -666.956556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.956556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.683098 (E_RNA) where: Base-Base interactions energy: -482.406 where: short stacking energy: -197.651 Base-Backbone interact. energy: -1.914 local terms energy: -183.363264 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -52.807 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -655.314346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.314346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.908468 (E_RNA) where: Base-Base interactions energy: -460.979 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.994 local terms energy: -194.935945 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -48.833 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -613.116490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.116490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640336 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -185.979 Base-Backbone interact. energy: 0.409 local terms energy: -166.439403 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -45.176 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -603.304495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786346 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.909 local terms energy: -176.943248 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.895 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: 59 Temperature: 1.350000 Total energy: -557.453714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547274 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.370 local terms energy: -164.643080 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -769.830543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.830543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.081826 (E_RNA) where: Base-Base interactions energy: -546.390 where: short stacking energy: -230.874 Base-Backbone interact. energy: -0.434 local terms energy: -223.257719 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -59.995 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -744.975698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.975698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.579386 (E_RNA) where: Base-Base interactions energy: -515.233 where: short stacking energy: -210.631 Base-Backbone interact. energy: -1.284 local terms energy: -230.062188 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -732.575036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.575036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.764941 (E_RNA) where: Base-Base interactions energy: -514.790 where: short stacking energy: -240.382 Base-Backbone interact. energy: -0.907 local terms energy: -217.068205 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -61.441 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: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -713.027740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.027740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.450290 (E_RNA) where: Base-Base interactions energy: -501.897 where: short stacking energy: -205.274 Base-Backbone interact. energy: -0.442 local terms energy: -211.110534 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -48.390 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -708.571410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.571410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.739769 (E_RNA) where: Base-Base interactions energy: -496.010 where: short stacking energy: -188.744 Base-Backbone interact. energy: -2.910 local terms energy: -209.819816 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -55.318 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -701.544769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.544769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.185700 (E_RNA) where: Base-Base interactions energy: -486.817 where: short stacking energy: -204.492 Base-Backbone interact. energy: -0.786 local terms energy: -214.582570 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -634.796204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.796204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.824994 (E_RNA) where: Base-Base interactions energy: -451.101 where: short stacking energy: -188.263 Base-Backbone interact. energy: -0.334 local terms energy: -184.390031 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -42.591 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -611.776654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.776654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.852507 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -181.384 Base-Backbone interact. energy: -0.570 local terms energy: -189.310050 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -583.009500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928742 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -177.101 Base-Backbone interact. energy: 3.189 local terms energy: -166.455227 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.229 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -574.906632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249850 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -151.866 Base-Backbone interact. energy: 1.564 local terms energy: -184.116592 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -772.923570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.923570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.012186 (E_RNA) where: Base-Base interactions energy: -547.935 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.846 local terms energy: -224.231290 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -757.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.518574 (E_RNA) where: Base-Base interactions energy: -523.137 where: short stacking energy: -219.106 Base-Backbone interact. energy: -0.652 local terms energy: -233.729697 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -68.175 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -731.125527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.125527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.544693 (E_RNA) where: Base-Base interactions energy: -519.028 where: short stacking energy: -203.483 Base-Backbone interact. energy: -0.881 local terms energy: -211.636021 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -56.171 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -726.570463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.570463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.787893 (E_RNA) where: Base-Base interactions energy: -508.921 where: short stacking energy: -226.792 Base-Backbone interact. energy: -0.813 local terms energy: -217.054024 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -66.883 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -709.801535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.801535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.308938 (E_RNA) where: Base-Base interactions energy: -500.232 where: short stacking energy: -202.077 Base-Backbone interact. energy: -0.312 local terms energy: -209.764721 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -60.562 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -659.540383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.540383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.060502 (E_RNA) where: Base-Base interactions energy: -463.053 where: short stacking energy: -201.123 Base-Backbone interact. energy: -1.155 local terms energy: -195.852164 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -53.522 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -661.428522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.428522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.666728 (E_RNA) where: Base-Base interactions energy: -470.602 where: short stacking energy: -203.159 Base-Backbone interact. energy: -1.586 local terms energy: -189.478196 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -53.801 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -603.663617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.663617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.042456 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -172.521 Base-Backbone interact. energy: -1.977 local terms energy: -175.369026 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -574.963982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048366 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.302 local terms energy: -161.799989 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -594.428880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336448 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -164.445 Base-Backbone interact. energy: -1.646 local terms energy: -169.836485 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.908 (S_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: 62 Temperature: 0.900000 Total energy: -766.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.823912 (E_RNA) where: Base-Base interactions energy: -541.090 where: short stacking energy: -237.506 Base-Backbone interact. energy: -3.567 local terms energy: -222.166998 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -66.796 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -753.501500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.501500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.614672 (E_RNA) where: Base-Base interactions energy: -519.521 where: short stacking energy: -225.415 Base-Backbone interact. energy: -1.026 local terms energy: -233.067177 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -65.208 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -731.640758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.640758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.914629 (E_RNA) where: Base-Base interactions energy: -521.392 where: short stacking energy: -227.239 Base-Backbone interact. energy: -0.557 local terms energy: -209.964730 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -61.353 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -716.411527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.411527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.497982 (E_RNA) where: Base-Base interactions energy: -501.070 where: short stacking energy: -210.205 Base-Backbone interact. energy: -2.173 local terms energy: -213.254699 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -682.978472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.978472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.294433 (E_RNA) where: Base-Base interactions energy: -485.763 where: short stacking energy: -195.125 Base-Backbone interact. energy: -0.090 local terms energy: -197.440826 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -668.881719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.881719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.390418 (E_RNA) where: Base-Base interactions energy: -478.494 where: short stacking energy: -191.523 Base-Backbone interact. energy: -0.284 local terms energy: -190.612407 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -53.787 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -656.324956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.324956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.855579 (E_RNA) where: Base-Base interactions energy: -470.498 where: short stacking energy: -197.238 Base-Backbone interact. energy: -2.660 local terms energy: -185.697059 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -595.117984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.117984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445911 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.400 local terms energy: -168.941660 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -606.691232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852550 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -170.763 Base-Backbone interact. energy: 1.094 local terms energy: -191.865065 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -561.230098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482475 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.193 local terms energy: -164.907677 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -767.279789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.279789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.593538 (E_RNA) where: Base-Base interactions energy: -529.271 where: short stacking energy: -228.389 Base-Backbone interact. energy: -0.701 local terms energy: -237.621149 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -64.946 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -744.019260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.019260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.428549 (E_RNA) where: Base-Base interactions energy: -520.887 where: short stacking energy: -227.031 Base-Backbone interact. energy: -0.610 local terms energy: -222.930877 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -63.770 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -750.279296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.279296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.529431 (E_RNA) where: Base-Base interactions energy: -524.464 where: short stacking energy: -219.772 Base-Backbone interact. energy: 3.321 local terms energy: -229.386232 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -61.474 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -733.749937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.749937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.307728 (E_RNA) where: Base-Base interactions energy: -519.125 where: short stacking energy: -211.394 Base-Backbone interact. energy: -0.330 local terms energy: -214.852106 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -57.110 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -689.475639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.475639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.819795 (E_RNA) where: Base-Base interactions energy: -484.360 where: short stacking energy: -198.542 Base-Backbone interact. energy: 0.410 local terms energy: -205.869502 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -53.551 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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -668.056712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.056712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.473516 (E_RNA) where: Base-Base interactions energy: -469.540 where: short stacking energy: -199.418 Base-Backbone interact. energy: 1.150 local terms energy: -203.083460 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -665.240155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.240155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.016565 (E_RNA) where: Base-Base interactions energy: -489.794 where: short stacking energy: -203.613 Base-Backbone interact. energy: -1.901 local terms energy: -174.321512 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -56.150 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -635.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.305175 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -196.662 Base-Backbone interact. energy: -0.339 local terms energy: -196.378279 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -52.356 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -600.204498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654049 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -181.859 Base-Backbone interact. energy: -0.783 local terms energy: -168.821664 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -43.530 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -555.345856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.861327 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -160.881 Base-Backbone interact. energy: 7.094 local terms energy: -157.288264 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -36.169 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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -788.878764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.878764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.014192 (E_RNA) where: Base-Base interactions energy: -550.446 where: short stacking energy: -222.148 Base-Backbone interact. energy: -1.521 local terms energy: -237.047494 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -64.394 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -755.913165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.913165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.134443 (E_RNA) where: Base-Base interactions energy: -536.050 where: short stacking energy: -231.578 Base-Backbone interact. energy: -1.472 local terms energy: -218.612721 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -62.522 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -739.827925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.827925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.259979 (E_RNA) where: Base-Base interactions energy: -526.637 where: short stacking energy: -222.393 Base-Backbone interact. energy: 3.079 local terms energy: -216.701185 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -56.142 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -714.463165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.463165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.699428 (E_RNA) where: Base-Base interactions energy: -505.064 where: short stacking energy: -195.571 Base-Backbone interact. energy: -2.659 local terms energy: -206.976286 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -50.777 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -700.730752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.730752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.123432 (E_RNA) where: Base-Base interactions energy: -502.552 where: short stacking energy: -214.992 Base-Backbone interact. energy: -2.360 local terms energy: -196.211887 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -51.819 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -669.784115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.784115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.002698 (E_RNA) where: Base-Base interactions energy: -479.760 where: short stacking energy: -203.889 Base-Backbone interact. energy: -1.328 local terms energy: -188.913986 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -54.130 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -673.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.304072 (E_RNA) where: Base-Base interactions energy: -473.001 where: short stacking energy: -219.399 Base-Backbone interact. energy: -0.350 local terms energy: -200.953538 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -59.511 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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -642.740933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.740933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.529941 (E_RNA) where: Base-Base interactions energy: -468.461 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.050 local terms energy: -175.019053 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -48.918 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -574.524472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.524472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032867 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.725 local terms energy: -165.551458 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -27.659 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -550.422053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.938981 (E_RNA) where: Base-Base interactions energy: -397.451 where: short stacking energy: -151.157 Base-Backbone interact. energy: 0.746 local terms energy: -154.234087 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -30.941 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -776.657210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.657210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.038480 (E_RNA) where: Base-Base interactions energy: -543.997 where: short stacking energy: -224.530 Base-Backbone interact. energy: -2.320 local terms energy: -230.721559 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -60.866 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -749.988276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.988276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.289550 (E_RNA) where: Base-Base interactions energy: -527.813 where: short stacking energy: -235.380 Base-Backbone interact. energy: -0.874 local terms energy: -221.602242 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -61.368 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -748.144309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.144309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.329462 (E_RNA) where: Base-Base interactions energy: -522.427 where: short stacking energy: -223.294 Base-Backbone interact. energy: -0.355 local terms energy: -225.547215 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -63.067 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -690.869602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.869602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.299398 (E_RNA) where: Base-Base interactions energy: -487.788 where: short stacking energy: -199.767 Base-Backbone interact. energy: -1.761 local terms energy: -203.750772 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -687.444592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.444592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.192469 (E_RNA) where: Base-Base interactions energy: -478.677 where: short stacking energy: -194.734 Base-Backbone interact. energy: -1.461 local terms energy: -208.053970 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.748 (S_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: 65 Temperature: 1.150000 Total energy: -682.457231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.457231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.396995 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -205.489 Base-Backbone interact. energy: 0.254 local terms energy: -214.809924 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -61.475 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: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -684.244001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.244001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.799864 (E_RNA) where: Base-Base interactions energy: -481.108 where: short stacking energy: -214.537 Base-Backbone interact. energy: -1.180 local terms energy: -202.511742 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -58.577 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -601.447270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419944 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.226 local terms energy: -180.901198 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -44.887 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -624.585195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.585195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.567043 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -180.165 Base-Backbone interact. energy: 0.138 local terms energy: -185.516341 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.257 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: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -567.801253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803054 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -159.270 Base-Backbone interact. energy: -1.325 local terms energy: -162.911158 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -784.181449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.181449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.590664 (E_RNA) where: Base-Base interactions energy: -550.185 where: short stacking energy: -239.132 Base-Backbone interact. energy: -1.254 local terms energy: -233.151176 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -66.483 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -779.878641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.878641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.963954 (E_RNA) where: Base-Base interactions energy: -559.730 where: short stacking energy: -238.048 Base-Backbone interact. energy: -2.076 local terms energy: -218.157868 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -61.046 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: 66 Temperature: 1.000000 Total energy: -732.908176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.908176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.579469 (E_RNA) where: Base-Base interactions energy: -526.122 where: short stacking energy: -204.155 Base-Backbone interact. energy: -0.549 local terms energy: -206.908268 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -58.331 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -706.115942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.115942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.336292 (E_RNA) where: Base-Base interactions energy: -484.935 where: short stacking energy: -199.163 Base-Backbone interact. energy: -1.753 local terms energy: -219.648205 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -59.320 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -697.677631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.677631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.131799 (E_RNA) where: Base-Base interactions energy: -495.910 where: short stacking energy: -207.461 Base-Backbone interact. energy: -0.656 local terms energy: -201.566320 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -48.957 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -688.736427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.736427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.546242 (E_RNA) where: Base-Base interactions energy: -482.253 where: short stacking energy: -217.407 Base-Backbone interact. energy: -0.381 local terms energy: -206.912694 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -56.085 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -686.225802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.225802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.071129 (E_RNA) where: Base-Base interactions energy: -487.286 where: short stacking energy: -201.979 Base-Backbone interact. energy: -1.089 local terms energy: -198.696375 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -59.206 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -626.753143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.753143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.959375 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -192.027 Base-Backbone interact. energy: -0.726 local terms energy: -187.755631 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -606.836632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.767184 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -185.813 Base-Backbone interact. energy: 1.140 local terms energy: -179.325831 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -554.109096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509549 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -149.820 Base-Backbone interact. energy: 0.391 local terms energy: -163.097017 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -35.005 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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -784.422121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.422121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.599278 (E_RNA) where: Base-Base interactions energy: -546.578 where: short stacking energy: -236.625 Base-Backbone interact. energy: -1.459 local terms energy: -236.562005 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -763.487836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.487836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.949221 (E_RNA) where: Base-Base interactions energy: -544.665 where: short stacking energy: -228.197 Base-Backbone interact. energy: -1.266 local terms energy: -218.018179 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -62.091 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -733.115093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.115093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.235232 (E_RNA) where: Base-Base interactions energy: -517.253 where: short stacking energy: -204.119 Base-Backbone interact. energy: -2.755 local terms energy: -213.226752 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -54.268 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -708.904144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.904144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.038974 (E_RNA) where: Base-Base interactions energy: -507.583 where: short stacking energy: -195.519 Base-Backbone interact. energy: -3.419 local terms energy: -198.037472 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -709.582552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.582552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.091631 (E_RNA) where: Base-Base interactions energy: -486.968 where: short stacking energy: -208.773 Base-Backbone interact. energy: -1.828 local terms energy: -221.295085 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -63.566 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: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -686.621272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.621272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.368875 (E_RNA) where: Base-Base interactions energy: -472.315 where: short stacking energy: -201.518 Base-Backbone interact. energy: -1.490 local terms energy: -213.563769 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -639.504339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.504339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.767400 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -183.632 Base-Backbone interact. energy: -0.509 local terms energy: -194.007241 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -48.738 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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -617.686187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.686187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.503487 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -170.082 Base-Backbone interact. energy: -1.264 local terms energy: -179.757273 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -572.614236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754878 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -166.364 Base-Backbone interact. energy: -1.014 local terms energy: -164.181603 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -565.262838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449053 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -159.053 Base-Backbone interact. energy: 0.473 local terms energy: -150.219625 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -32.341 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -770.345541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.345541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.776014 (E_RNA) where: Base-Base interactions energy: -534.749 where: short stacking energy: -224.434 Base-Backbone interact. energy: -1.781 local terms energy: -234.245792 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -759.733288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.733288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.916969 (E_RNA) where: Base-Base interactions energy: -533.433 where: short stacking energy: -234.712 Base-Backbone interact. energy: -1.550 local terms energy: -224.933576 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -66.531 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: 68 Temperature: 1.000000 Total energy: -710.214522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.214522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.342668 (E_RNA) where: Base-Base interactions energy: -506.286 where: short stacking energy: -212.552 Base-Backbone interact. energy: -1.429 local terms energy: -203.628058 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -723.408894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.408894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.792283 (E_RNA) where: Base-Base interactions energy: -521.547 where: short stacking energy: -219.336 Base-Backbone interact. energy: -0.909 local terms energy: -201.336647 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -55.048 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -706.984537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.984537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.424654 (E_RNA) where: Base-Base interactions energy: -492.339 where: short stacking energy: -208.842 Base-Backbone interact. energy: 1.507 local terms energy: -216.592437 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -62.069 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -664.728489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.728489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.285472 (E_RNA) where: Base-Base interactions energy: -465.118 where: short stacking energy: -192.045 Base-Backbone interact. energy: -0.478 local terms energy: -199.688876 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -51.250 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -656.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.957724 (E_RNA) where: Base-Base interactions energy: -473.768 where: short stacking energy: -200.178 Base-Backbone interact. energy: -1.009 local terms energy: -182.181125 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -57.848 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -626.647920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.647920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.487883 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -176.245 Base-Backbone interact. energy: -0.490 local terms energy: -189.877660 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -589.247058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412467 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -175.059 Base-Backbone interact. energy: -1.432 local terms energy: -169.127433 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -555.472190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895357 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.686 local terms energy: -175.800284 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -768.887683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.887683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.267939 (E_RNA) where: Base-Base interactions energy: -547.925 where: short stacking energy: -212.244 Base-Backbone interact. energy: -2.227 local terms energy: -219.115479 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -60.044 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -758.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.807913 (E_RNA) where: Base-Base interactions energy: -535.356 where: short stacking energy: -224.643 Base-Backbone interact. energy: -0.345 local terms energy: -223.107136 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -66.324 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -709.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.959916 (E_RNA) where: Base-Base interactions energy: -502.483 where: short stacking energy: -210.414 Base-Backbone interact. energy: -0.612 local terms energy: -207.865498 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -717.162799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.162799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.268139 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -205.810 Base-Backbone interact. energy: -1.804 local terms energy: -203.010827 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -47.786 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -716.507526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.507526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.890689 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -208.685 Base-Backbone interact. energy: -1.052 local terms energy: -220.145995 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -63.198 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -682.303494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.303494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.321172 (E_RNA) where: Base-Base interactions energy: -483.757 where: short stacking energy: -209.045 Base-Backbone interact. energy: -0.256 local terms energy: -198.307716 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -662.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.657576 (E_RNA) where: Base-Base interactions energy: -449.988 where: short stacking energy: -183.540 Base-Backbone interact. energy: 3.031 local terms energy: -215.700280 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -51.431 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: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -617.920464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.920464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.530675 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -182.880 Base-Backbone interact. energy: -0.613 local terms energy: -189.041022 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -613.732167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.020772 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.219 local terms energy: -173.306242 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -48.893 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -531.133024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.133024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720534 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.274 local terms energy: -148.931163 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 1.588 (S_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: 70 Temperature: 0.900000 Total energy: -775.688367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.688367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.700451 (E_RNA) where: Base-Base interactions energy: -553.261 where: short stacking energy: -235.125 Base-Backbone interact. energy: -0.129 local terms energy: -222.310692 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -66.318 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -748.653151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.653151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.793555 (E_RNA) where: Base-Base interactions energy: -524.630 where: short stacking energy: -217.176 Base-Backbone interact. energy: -1.249 local terms energy: -222.914095 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -66.104 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -711.874953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.874953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.024990 (E_RNA) where: Base-Base interactions energy: -519.294 where: short stacking energy: -207.359 Base-Backbone interact. energy: -1.564 local terms energy: -191.166736 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -709.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.969051 (E_RNA) where: Base-Base interactions energy: -512.759 where: short stacking energy: -199.211 Base-Backbone interact. energy: -1.149 local terms energy: -196.061066 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -48.091 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -716.315850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.315850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.587851 (E_RNA) where: Base-Base interactions energy: -498.902 where: short stacking energy: -207.667 Base-Backbone interact. energy: -0.665 local terms energy: -217.021403 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -65.986 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -686.087421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.087421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.119302 (E_RNA) where: Base-Base interactions energy: -480.926 where: short stacking energy: -197.373 Base-Backbone interact. energy: -0.973 local terms energy: -205.220028 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -58.689 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -653.398604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.398604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.717123 (E_RNA) where: Base-Base interactions energy: -462.536 where: short stacking energy: -204.632 Base-Backbone interact. energy: -0.154 local terms energy: -191.026565 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.373 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -598.975724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406305 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -173.680 Base-Backbone interact. energy: -1.175 local terms energy: -167.209421 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -598.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765445 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -168.184 Base-Backbone interact. energy: 0.351 local terms energy: -176.253594 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -559.845973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854200 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -153.740 Base-Backbone interact. energy: -2.316 local terms energy: -161.620800 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -34.663 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -796.207771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.207771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.410549 (E_RNA) where: Base-Base interactions energy: -557.005 where: short stacking energy: -240.516 Base-Backbone interact. energy: -2.542 local terms energy: -236.863545 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -747.946276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.946276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.202931 (E_RNA) where: Base-Base interactions energy: -533.102 where: short stacking energy: -223.789 Base-Backbone interact. energy: -1.042 local terms energy: -214.058536 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -65.037 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -721.711468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.711468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.313621 (E_RNA) where: Base-Base interactions energy: -501.463 where: short stacking energy: -207.108 Base-Backbone interact. energy: -1.939 local terms energy: -218.911531 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -50.851 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -720.658698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.658698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.039991 (E_RNA) where: Base-Base interactions energy: -517.660 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.375 local terms energy: -203.005110 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -61.749 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -693.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.816467 (E_RNA) where: Base-Base interactions energy: -490.161 where: short stacking energy: -216.023 Base-Backbone interact. energy: -2.478 local terms energy: -201.177170 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.692 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -676.091842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.091842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.283550 (E_RNA) where: Base-Base interactions energy: -483.867 where: short stacking energy: -199.126 Base-Backbone interact. energy: -0.972 local terms energy: -192.444663 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -653.273527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.838894 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -207.489 Base-Backbone interact. energy: -0.191 local terms energy: -193.545514 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -54.771 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -609.621581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.901303 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -182.683 Base-Backbone interact. energy: -0.452 local terms energy: -167.859535 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -45.367 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -587.706106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805163 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -186.026 Base-Backbone interact. energy: -0.773 local terms energy: -164.693673 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.371 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -578.585617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731613 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.483 local terms energy: -160.141427 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -775.375109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.375109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.702796 (E_RNA) where: Base-Base interactions energy: -546.857 where: short stacking energy: -228.945 Base-Backbone interact. energy: -2.131 local terms energy: -226.714590 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -64.653 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -743.349506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.349506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.411830 (E_RNA) where: Base-Base interactions energy: -518.139 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.554 local terms energy: -224.719458 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -62.700 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -740.195520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.195520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.398558 (E_RNA) where: Base-Base interactions energy: -522.700 where: short stacking energy: -222.503 Base-Backbone interact. energy: -0.842 local terms energy: -216.856024 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -62.024 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -711.706372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.706372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.998844 (E_RNA) where: Base-Base interactions energy: -501.149 where: short stacking energy: -200.336 Base-Backbone interact. energy: -1.626 local terms energy: -209.223291 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -54.946 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -698.563925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.563925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.341882 (E_RNA) where: Base-Base interactions energy: -504.439 where: short stacking energy: -213.216 Base-Backbone interact. energy: -1.021 local terms energy: -194.881434 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -58.579 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -665.524660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.524660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.068223 (E_RNA) where: Base-Base interactions energy: -488.784 where: short stacking energy: -191.745 Base-Backbone interact. energy: -0.520 local terms energy: -176.764398 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -46.418 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -651.984337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.984337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.323858 (E_RNA) where: Base-Base interactions energy: -451.048 where: short stacking energy: -182.108 Base-Backbone interact. energy: -1.155 local terms energy: -200.120719 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -47.257 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -618.275597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.275597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.750114 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -172.946 Base-Backbone interact. energy: -2.203 local terms energy: -182.384085 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -38.966 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -583.535491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932760 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -168.410 Base-Backbone interact. energy: 2.527 local terms energy: -171.253596 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -34.944 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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -570.757392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509651 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -171.437 Base-Backbone interact. energy: -1.068 local terms energy: -163.400775 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -43.410 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -782.589413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.589413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.872804 (E_RNA) where: Base-Base interactions energy: -552.809 where: short stacking energy: -224.270 Base-Backbone interact. energy: -3.628 local terms energy: -226.435737 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -64.861 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -748.902690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.902690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.883298 (E_RNA) where: Base-Base interactions energy: -513.689 where: short stacking energy: -219.827 Base-Backbone interact. energy: -2.420 local terms energy: -233.774026 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -64.927 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -736.390372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.390372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.583212 (E_RNA) where: Base-Base interactions energy: -528.529 where: short stacking energy: -219.377 Base-Backbone interact. energy: -3.860 local terms energy: -204.194942 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -60.393 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -711.257103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.257103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.992580 (E_RNA) where: Base-Base interactions energy: -503.913 where: short stacking energy: -207.859 Base-Backbone interact. energy: -1.424 local terms energy: -206.655841 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -54.695 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -651.976303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.976303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.430884 (E_RNA) where: Base-Base interactions energy: -458.677 where: short stacking energy: -197.418 Base-Backbone interact. energy: -1.215 local terms energy: -192.538344 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -52.054 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -671.153350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.153350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.339128 (E_RNA) where: Base-Base interactions energy: -485.362 where: short stacking energy: -179.220 Base-Backbone interact. energy: 0.796 local terms energy: -186.773229 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.396 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -626.220731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.220731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.733268 (E_RNA) where: Base-Base interactions energy: -444.970 where: short stacking energy: -176.028 Base-Backbone interact. energy: -1.035 local terms energy: -180.727542 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -44.572 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -602.497487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506842 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -187.666 Base-Backbone interact. energy: 0.029 local terms energy: -177.779560 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -613.317455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.317455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108529 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -178.168 Base-Backbone interact. energy: -0.010 local terms energy: -173.174922 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -43.703 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -581.901209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.901209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080118 (E_RNA) where: Base-Base interactions energy: -408.954 where: short stacking energy: -163.679 Base-Backbone interact. energy: -1.772 local terms energy: -172.354549 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -47.046 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -793.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.284609 (E_RNA) where: Base-Base interactions energy: -554.892 where: short stacking energy: -240.664 Base-Backbone interact. energy: -2.475 local terms energy: -235.918041 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -64.375 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -741.511487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.511487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.802642 (E_RNA) where: Base-Base interactions energy: -506.831 where: short stacking energy: -227.278 Base-Backbone interact. energy: -1.305 local terms energy: -233.667369 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -63.571 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -738.930405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.930405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.982783 (E_RNA) where: Base-Base interactions energy: -510.869 where: short stacking energy: -230.042 Base-Backbone interact. energy: -1.414 local terms energy: -226.700232 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -713.669783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.669783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.849756 (E_RNA) where: Base-Base interactions energy: -507.962 where: short stacking energy: -204.343 Base-Backbone interact. energy: -2.153 local terms energy: -204.734766 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -698.687519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.687519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.178012 (E_RNA) where: Base-Base interactions energy: -495.552 where: short stacking energy: -196.306 Base-Backbone interact. energy: 0.469 local terms energy: -204.095188 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -56.182 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -657.079559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.079559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.324871 (E_RNA) where: Base-Base interactions energy: -471.101 where: short stacking energy: -204.074 Base-Backbone interact. energy: 0.863 local terms energy: -188.087466 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -53.842 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -658.735024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.735024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.259414 (E_RNA) where: Base-Base interactions energy: -464.351 where: short stacking energy: -183.053 Base-Backbone interact. energy: -1.279 local terms energy: -193.629658 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.735 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -594.474828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651124 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -165.837 Base-Backbone interact. energy: -2.665 local terms energy: -185.510769 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -37.050 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: 74 Temperature: 1.300000 Total energy: -620.931487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.931487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.800667 (E_RNA) where: Base-Base interactions energy: -453.541 where: short stacking energy: -190.429 Base-Backbone interact. energy: -1.053 local terms energy: -167.206481 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -52.047 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -591.822603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894335 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -179.972 Base-Backbone interact. energy: -0.258 local terms energy: -165.269142 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -43.911 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -773.609519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.609519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.844074 (E_RNA) where: Base-Base interactions energy: -557.721 where: short stacking energy: -234.217 Base-Backbone interact. energy: -1.524 local terms energy: -214.598479 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -67.411 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -752.799885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.799885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.027904 (E_RNA) where: Base-Base interactions energy: -525.546 where: short stacking energy: -218.811 Base-Backbone interact. energy: -2.138 local terms energy: -225.343773 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -60.049 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -730.011639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.011639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.366062 (E_RNA) where: Base-Base interactions energy: -517.324 where: short stacking energy: -209.278 Base-Backbone interact. energy: -0.549 local terms energy: -212.493380 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -60.143 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -722.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.757534 (E_RNA) where: Base-Base interactions energy: -520.915 where: short stacking energy: -218.583 Base-Backbone interact. energy: -0.445 local terms energy: -202.397308 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -691.644999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.644999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.782971 (E_RNA) where: Base-Base interactions energy: -485.713 where: short stacking energy: -199.709 Base-Backbone interact. energy: -0.813 local terms energy: -205.257395 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -58.709 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -678.004425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.004425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.094489 (E_RNA) where: Base-Base interactions energy: -484.556 where: short stacking energy: -208.371 Base-Backbone interact. energy: -1.255 local terms energy: -193.283799 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -55.868 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -633.520574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.520574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.098936 (E_RNA) where: Base-Base interactions energy: -460.350 where: short stacking energy: -177.802 Base-Backbone interact. energy: -1.907 local terms energy: -172.841938 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -600.895825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558891 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -177.950 Base-Backbone interact. energy: -2.849 local terms energy: -165.754165 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -576.669225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.848928 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -166.803 Base-Backbone interact. energy: 1.661 local terms energy: -169.420975 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -585.445356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002005 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -178.233 Base-Backbone interact. energy: 1.200 local terms energy: -153.945503 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -44.514 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -775.667673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.667673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.850173 (E_RNA) where: Base-Base interactions energy: -552.917 where: short stacking energy: -225.733 Base-Backbone interact. energy: -0.546 local terms energy: -222.387962 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -61.624 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -754.539533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.539533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.062814 (E_RNA) where: Base-Base interactions energy: -530.664 where: short stacking energy: -222.139 Base-Backbone interact. energy: -0.878 local terms energy: -223.521623 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -63.185 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -732.364963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.364963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.109367 (E_RNA) where: Base-Base interactions energy: -526.647 where: short stacking energy: -218.954 Base-Backbone interact. energy: -1.926 local terms energy: -204.536502 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -49.897 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -700.963539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.963539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.504754 (E_RNA) where: Base-Base interactions energy: -492.249 where: short stacking energy: -210.820 Base-Backbone interact. energy: -1.044 local terms energy: -208.211701 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -61.438 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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -687.492561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.492561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.813978 (E_RNA) where: Base-Base interactions energy: -490.018 where: short stacking energy: -195.818 Base-Backbone interact. energy: -0.706 local terms energy: -197.089380 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -51.807 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -675.334640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.334640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.571781 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -195.579 Base-Backbone interact. energy: -1.807 local terms energy: -199.408194 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -48.184 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: 76 Temperature: 1.200000 Total energy: -615.833138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.168783 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -179.236 Base-Backbone interact. energy: -0.018 local terms energy: -170.330770 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -44.596 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -619.190810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.190810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.608967 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -178.750 Base-Backbone interact. energy: -1.243 local terms energy: -180.310772 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -43.524 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -603.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042168 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.892 local terms energy: -160.736010 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -41.890 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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -567.506258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374146 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.340 local terms energy: -159.082801 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -769.568062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.568062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.798108 (E_RNA) where: Base-Base interactions energy: -537.427 where: short stacking energy: -236.506 Base-Backbone interact. energy: -0.363 local terms energy: -232.007951 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -62.386 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -744.686067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.686067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.118005 (E_RNA) where: Base-Base interactions energy: -532.855 where: short stacking energy: -214.063 Base-Backbone interact. energy: -0.768 local terms energy: -211.494452 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -53.660 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -741.917759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.917759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.160942 (E_RNA) where: Base-Base interactions energy: -526.073 where: short stacking energy: -229.473 Base-Backbone interact. energy: -1.329 local terms energy: -214.759543 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -64.354 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -735.134156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.134156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.413378 (E_RNA) where: Base-Base interactions energy: -515.014 where: short stacking energy: -220.122 Base-Backbone interact. energy: -2.071 local terms energy: -218.327607 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -65.486 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -693.140754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.140754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.549129 (E_RNA) where: Base-Base interactions energy: -504.213 where: short stacking energy: -208.929 Base-Backbone interact. energy: -1.620 local terms energy: -187.716029 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -48.190 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -675.931077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.931077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.294927 (E_RNA) where: Base-Base interactions energy: -469.542 where: short stacking energy: -197.822 Base-Backbone interact. energy: -0.952 local terms energy: -205.800980 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -52.302 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -627.372184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.372184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.442821 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -180.565 Base-Backbone interact. energy: 0.117 local terms energy: -187.643445 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -46.460 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -627.608896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.608896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.418210 (E_RNA) where: Base-Base interactions energy: -453.155 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.215 local terms energy: -175.048373 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -34.509 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -594.416257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.808736 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -177.443 Base-Backbone interact. energy: 0.068 local terms energy: -158.641929 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -579.476346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501868 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.835 local terms energy: -166.622786 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -37.845 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -786.822621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.822621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.068835 (E_RNA) where: Base-Base interactions energy: -555.740 where: short stacking energy: -243.966 Base-Backbone interact. energy: 0.116 local terms energy: -231.445640 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -63.717 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -743.813862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.813862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.335316 (E_RNA) where: Base-Base interactions energy: -533.515 where: short stacking energy: -208.150 Base-Backbone interact. energy: -0.357 local terms energy: -210.463180 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -51.953 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: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -720.740035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.740035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.195795 (E_RNA) where: Base-Base interactions energy: -506.142 where: short stacking energy: -218.532 Base-Backbone interact. energy: -1.076 local terms energy: -213.978654 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -56.831 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -721.975624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.975624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.349981 (E_RNA) where: Base-Base interactions energy: -503.322 where: short stacking energy: -217.639 Base-Backbone interact. energy: -0.735 local terms energy: -218.292941 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -64.455 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -693.342101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.342101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.525265 (E_RNA) where: Base-Base interactions energy: -501.138 where: short stacking energy: -205.147 Base-Backbone interact. energy: -1.933 local terms energy: -191.454006 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -663.088715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.088715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.432717 (E_RNA) where: Base-Base interactions energy: -469.563 where: short stacking energy: -195.408 Base-Backbone interact. energy: -1.781 local terms energy: -193.089575 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -57.247 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -641.546507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.546507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305673 (E_RNA) where: Base-Base interactions energy: -460.808 where: short stacking energy: -190.699 Base-Backbone interact. energy: -1.999 local terms energy: -179.498480 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -42.085 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -644.352495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.352495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.791373 (E_RNA) where: Base-Base interactions energy: -452.634 where: short stacking energy: -200.338 Base-Backbone interact. energy: 0.771 local terms energy: -192.928955 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -598.808648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.708532 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -165.315 Base-Backbone interact. energy: 0.547 local terms energy: -178.595559 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -45.255 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -569.559934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467448 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -151.240 Base-Backbone interact. energy: -1.333 local terms energy: -171.751792 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.908 (S_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: -778.015121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.015121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.222398 (E_RNA) where: Base-Base interactions energy: -539.765 where: short stacking energy: -225.758 Base-Backbone interact. energy: -1.657 local terms energy: -236.800341 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -743.305295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.305295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.691543 (E_RNA) where: Base-Base interactions energy: -534.156 where: short stacking energy: -222.142 Base-Backbone interact. energy: -1.973 local terms energy: -207.562347 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -58.868 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: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -748.831714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.831714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.472680 (E_RNA) where: Base-Base interactions energy: -528.489 where: short stacking energy: -222.437 Base-Backbone interact. energy: -2.352 local terms energy: -218.631917 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -54.874 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -732.566340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.566340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.827812 (E_RNA) where: Base-Base interactions energy: -513.716 where: short stacking energy: -230.010 Base-Backbone interact. energy: -1.604 local terms energy: -217.507573 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -68.199 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -728.914586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.914586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.614679 (E_RNA) where: Base-Base interactions energy: -512.130 where: short stacking energy: -208.137 Base-Backbone interact. energy: -0.291 local terms energy: -217.194110 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -57.403 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -674.350306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.350306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.187390 (E_RNA) where: Base-Base interactions energy: -460.340 where: short stacking energy: -203.446 Base-Backbone interact. energy: -1.743 local terms energy: -213.104637 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -61.515 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -631.194805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.194805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.085166 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -179.847 Base-Backbone interact. energy: -1.692 local terms energy: -187.103264 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -42.713 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -601.523922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.523922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.697935 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -183.436 Base-Backbone interact. energy: -1.118 local terms energy: -166.057851 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -578.218298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759503 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -164.259 Base-Backbone interact. energy: 0.542 local terms energy: -182.191678 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -35.270 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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -567.886965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186859 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -155.952 Base-Backbone interact. energy: 3.821 local terms energy: -171.613038 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -31.255 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -781.803135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.803135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.204666 (E_RNA) where: Base-Base interactions energy: -551.660 where: short stacking energy: -234.858 Base-Backbone interact. energy: -1.283 local terms energy: -229.261288 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -63.029 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -744.198700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.198700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.789953 (E_RNA) where: Base-Base interactions energy: -510.000 where: short stacking energy: -224.617 Base-Backbone interact. energy: -0.942 local terms energy: -233.848184 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -70.611 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -739.494116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.494116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.887579 (E_RNA) where: Base-Base interactions energy: -522.794 where: short stacking energy: -228.179 Base-Backbone interact. energy: -1.489 local terms energy: -215.604502 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -65.470 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -693.735398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.735398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.248591 (E_RNA) where: Base-Base interactions energy: -483.726 where: short stacking energy: -190.924 Base-Backbone interact. energy: -0.560 local terms energy: -209.962736 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -54.173 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -706.782907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.782907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.349908 (E_RNA) where: Base-Base interactions energy: -496.502 where: short stacking energy: -206.261 Base-Backbone interact. energy: -1.317 local terms energy: -209.530343 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -53.847 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -651.225894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.225894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.170017 (E_RNA) where: Base-Base interactions energy: -460.101 where: short stacking energy: -185.649 Base-Backbone interact. energy: -0.683 local terms energy: -191.386313 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.963 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -652.445096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.445096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.532556 (E_RNA) where: Base-Base interactions energy: -457.300 where: short stacking energy: -193.740 Base-Backbone interact. energy: -1.210 local terms energy: -195.022890 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -53.726 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -605.271282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.650509 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -183.671 Base-Backbone interact. energy: -1.646 local terms energy: -172.881449 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -601.628549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295751 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -167.488 Base-Backbone interact. energy: -1.198 local terms energy: -184.209911 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -45.083 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -584.803213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950547 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -161.181 Base-Backbone interact. energy: 0.900 local terms energy: -181.079238 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -36.790 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -800.088993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.088993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.186580 (E_RNA) where: Base-Base interactions energy: -561.504 where: short stacking energy: -241.262 Base-Backbone interact. energy: -1.553 local terms energy: -237.129907 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -759.234585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.234585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.506712 (E_RNA) where: Base-Base interactions energy: -530.372 where: short stacking energy: -231.136 Base-Backbone interact. energy: -1.954 local terms energy: -227.180058 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -65.687 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -737.045014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.045014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.311781 (E_RNA) where: Base-Base interactions energy: -507.198 where: short stacking energy: -226.013 Base-Backbone interact. energy: -2.459 local terms energy: -227.654618 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -62.657 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -711.366805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.366805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.703026 (E_RNA) where: Base-Base interactions energy: -500.196 where: short stacking energy: -209.331 Base-Backbone interact. energy: -0.244 local terms energy: -211.262796 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -57.739 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -703.618988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.618988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.849725 (E_RNA) where: Base-Base interactions energy: -502.120 where: short stacking energy: -204.242 Base-Backbone interact. energy: -0.376 local terms energy: -201.353392 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -52.931 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -662.198597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.198597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.004476 (E_RNA) where: Base-Base interactions energy: -468.536 where: short stacking energy: -190.000 Base-Backbone interact. energy: -0.691 local terms energy: -193.777762 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.810 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -645.596873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.596873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.879386 (E_RNA) where: Base-Base interactions energy: -469.163 where: short stacking energy: -199.219 Base-Backbone interact. energy: -0.369 local terms energy: -176.347318 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -624.310467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.310467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.962952 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -187.791 Base-Backbone interact. energy: -1.363 local terms energy: -186.701016 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.534 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: 81 Temperature: 1.300000 Total energy: -566.950812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468589 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -167.173 Base-Backbone interact. energy: -3.050 local terms energy: -184.836990 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.965 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -571.038505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842577 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.690 local terms energy: -170.858418 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -37.326 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -776.101355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.101355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.277914 (E_RNA) where: Base-Base interactions energy: -540.491 where: short stacking energy: -230.556 Base-Backbone interact. energy: -0.913 local terms energy: -234.874132 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -769.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.345538 (E_RNA) where: Base-Base interactions energy: -530.642 where: short stacking energy: -223.414 Base-Backbone interact. energy: -1.668 local terms energy: -238.035423 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -64.887 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -726.736633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.736633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.847512 (E_RNA) where: Base-Base interactions energy: -509.194 where: short stacking energy: -224.921 Base-Backbone interact. energy: -1.295 local terms energy: -216.358472 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -66.602 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -712.564207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.564207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.760479 (E_RNA) where: Base-Base interactions energy: -493.909 where: short stacking energy: -216.059 Base-Backbone interact. energy: 0.267 local terms energy: -219.118610 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -59.458 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: 82 Temperature: 1.100000 Total energy: -693.165951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.165951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.743378 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -210.651 Base-Backbone interact. energy: -0.643 local terms energy: -203.814434 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -53.296 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -685.882318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.882318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.089083 (E_RNA) where: Base-Base interactions energy: -484.353 where: short stacking energy: -201.650 Base-Backbone interact. energy: 0.283 local terms energy: -202.019319 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -652.095923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.095923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.474348 (E_RNA) where: Base-Base interactions energy: -461.481 where: short stacking energy: -192.168 Base-Backbone interact. energy: 5.518 local terms energy: -196.511429 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -49.011 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -625.574489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.574489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.052695 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -184.510 Base-Backbone interact. energy: -2.157 local terms energy: -192.076774 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -48.098 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: 82 Temperature: 1.300000 Total energy: -597.540685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292792 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -152.188 Base-Backbone interact. energy: -1.303 local terms energy: -170.513164 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -526.247311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.203350 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -152.016 Base-Backbone interact. energy: 4.681 local terms energy: -162.524291 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -791.743352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.743352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.091360 (E_RNA) where: Base-Base interactions energy: -548.333 where: short stacking energy: -229.702 Base-Backbone interact. energy: -0.608 local terms energy: -243.149441 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -66.284 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -763.438131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.438131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.936858 (E_RNA) where: Base-Base interactions energy: -518.749 where: short stacking energy: -234.049 Base-Backbone interact. energy: -1.350 local terms energy: -243.837841 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -68.073 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -714.699452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.699452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.929492 (E_RNA) where: Base-Base interactions energy: -503.850 where: short stacking energy: -207.076 Base-Backbone interact. energy: -1.278 local terms energy: -209.801093 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -59.416 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -703.607599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.607599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.908869 (E_RNA) where: Base-Base interactions energy: -500.450 where: short stacking energy: -196.692 Base-Backbone interact. energy: -1.508 local terms energy: -201.950912 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -48.231 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -696.413512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.413512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.691711 (E_RNA) where: Base-Base interactions energy: -495.411 where: short stacking energy: -199.671 Base-Backbone interact. energy: -1.337 local terms energy: -199.944188 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -52.513 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -680.046716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.046716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.195673 (E_RNA) where: Base-Base interactions energy: -473.679 where: short stacking energy: -181.324 Base-Backbone interact. energy: -1.098 local terms energy: -205.417986 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -48.865 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -644.818697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.818697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.559341 (E_RNA) where: Base-Base interactions energy: -450.877 where: short stacking energy: -185.739 Base-Backbone interact. energy: -0.458 local terms energy: -194.224908 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -51.062 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -663.792333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.792333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.264015 (E_RNA) where: Base-Base interactions energy: -470.072 where: short stacking energy: -194.731 Base-Backbone interact. energy: -1.091 local terms energy: -193.100717 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.394 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -623.397544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.397544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.133231 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -185.252 Base-Backbone interact. energy: -0.099 local terms energy: -180.556075 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.611 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -549.608247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.608247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452074 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.223 local terms energy: -157.232239 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -35.734 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -792.953391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.953391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.532028 (E_RNA) where: Base-Base interactions energy: -565.480 where: short stacking energy: -240.115 Base-Backbone interact. energy: -1.358 local terms energy: -226.694420 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -63.461 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: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -738.998306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.998306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.566294 (E_RNA) where: Base-Base interactions energy: -517.377 where: short stacking energy: -227.642 Base-Backbone interact. energy: 0.123 local terms energy: -222.311439 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -60.378 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: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -755.325409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.325409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.568391 (E_RNA) where: Base-Base interactions energy: -531.380 where: short stacking energy: -209.747 Base-Backbone interact. energy: -2.246 local terms energy: -221.942930 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -58.243 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -701.735600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.735600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.183765 (E_RNA) where: Base-Base interactions energy: -488.151 where: short stacking energy: -200.243 Base-Backbone interact. energy: -1.687 local terms energy: -212.346533 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -50.824 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: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -675.155175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.155175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.768926 (E_RNA) where: Base-Base interactions energy: -490.067 where: short stacking energy: -185.180 Base-Backbone interact. energy: -0.175 local terms energy: -189.526876 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -696.703242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.703242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.126561 (E_RNA) where: Base-Base interactions energy: -497.294 where: short stacking energy: -203.166 Base-Backbone interact. energy: -0.341 local terms energy: -199.491779 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -55.311 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -660.463799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.463799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.969969 (E_RNA) where: Base-Base interactions energy: -457.699 where: short stacking energy: -181.008 Base-Backbone interact. energy: -1.001 local terms energy: -202.269720 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -54.596 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -618.444838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.444838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.675208 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -182.724 Base-Backbone interact. energy: -0.573 local terms energy: -177.960524 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -44.696 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -612.307124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.307124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.538936 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -180.370 Base-Backbone interact. energy: -0.291 local terms energy: -164.339832 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -565.840628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351910 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -163.455 Base-Backbone interact. energy: 3.645 local terms energy: -149.824116 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -779.150127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.150127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.434288 (E_RNA) where: Base-Base interactions energy: -549.003 where: short stacking energy: -227.268 Base-Backbone interact. energy: -1.202 local terms energy: -229.228590 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -750.892158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.892158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.683240 (E_RNA) where: Base-Base interactions energy: -540.278 where: short stacking energy: -220.116 Base-Backbone interact. energy: -1.776 local terms energy: -209.630075 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -60.517 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -723.011860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.011860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.178119 (E_RNA) where: Base-Base interactions energy: -508.092 where: short stacking energy: -216.299 Base-Backbone interact. energy: 2.122 local terms energy: -217.208169 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -61.463 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -711.102362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.102362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.824538 (E_RNA) where: Base-Base interactions energy: -504.131 where: short stacking energy: -216.881 Base-Backbone interact. energy: -2.015 local terms energy: -205.678835 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -62.457 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -693.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.007696 (E_RNA) where: Base-Base interactions energy: -505.961 where: short stacking energy: -214.392 Base-Backbone interact. energy: 0.145 local terms energy: -190.191870 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -675.520642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.520642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.981176 (E_RNA) where: Base-Base interactions energy: -477.416 where: short stacking energy: -197.209 Base-Backbone interact. energy: -0.914 local terms energy: -197.651316 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -49.753 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -645.569522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.569522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.223809 (E_RNA) where: Base-Base interactions energy: -456.199 where: short stacking energy: -178.787 Base-Backbone interact. energy: -2.404 local terms energy: -187.620766 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -49.279 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -617.144761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.144761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.544459 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -177.808 Base-Backbone interact. energy: -0.666 local terms energy: -179.762907 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -46.128 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -575.932373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255592 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -166.315 Base-Backbone interact. energy: -1.324 local terms energy: -177.122454 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -43.496 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -562.768387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.768387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568756 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.333 local terms energy: -171.419089 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -25.575 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -768.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.705859 (E_RNA) where: Base-Base interactions energy: -541.666 where: short stacking energy: -231.665 Base-Backbone interact. energy: -1.009 local terms energy: -226.031291 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -63.383 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -767.149642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.149642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.351270 (E_RNA) where: Base-Base interactions energy: -540.625 where: short stacking energy: -217.645 Base-Backbone interact. energy: -0.443 local terms energy: -226.283405 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -702.114937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.114937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.525459 (E_RNA) where: Base-Base interactions energy: -490.712 where: short stacking energy: -195.814 Base-Backbone interact. energy: -0.285 local terms energy: -211.527751 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -56.088 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -710.236293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.236293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.439770 (E_RNA) where: Base-Base interactions energy: -494.327 where: short stacking energy: -216.396 Base-Backbone interact. energy: -0.387 local terms energy: -215.725923 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -58.040 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: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -690.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.183336 (E_RNA) where: Base-Base interactions energy: -488.486 where: short stacking energy: -203.085 Base-Backbone interact. energy: -0.614 local terms energy: -202.083955 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -50.180 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -670.701391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.701391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.105100 (E_RNA) where: Base-Base interactions energy: -487.286 where: short stacking energy: -188.368 Base-Backbone interact. energy: -0.269 local terms energy: -183.550199 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -47.208 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -652.204967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.204967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.765969 (E_RNA) where: Base-Base interactions energy: -451.781 where: short stacking energy: -186.866 Base-Backbone interact. energy: -1.049 local terms energy: -199.935506 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -53.844 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -628.365589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.365589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.184019 (E_RNA) where: Base-Base interactions energy: -448.520 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.754 local terms energy: -179.910477 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -558.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700216 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.458 local terms energy: -161.398756 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -30.897 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -584.599682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118746 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -157.530 Base-Backbone interact. energy: 1.103 local terms energy: -170.344107 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -37.060 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -754.020694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.020694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.333759 (E_RNA) where: Base-Base interactions energy: -530.529 where: short stacking energy: -223.265 Base-Backbone interact. energy: -0.853 local terms energy: -222.952470 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -58.217 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -759.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.592821 (E_RNA) where: Base-Base interactions energy: -531.869 where: short stacking energy: -224.580 Base-Backbone interact. energy: -1.993 local terms energy: -225.731084 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -704.196062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.196062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.347324 (E_RNA) where: Base-Base interactions energy: -498.710 where: short stacking energy: -206.499 Base-Backbone interact. energy: -0.777 local terms energy: -204.860114 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -707.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.162953 (E_RNA) where: Base-Base interactions energy: -489.754 where: short stacking energy: -220.311 Base-Backbone interact. energy: 0.781 local terms energy: -219.189300 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -59.549 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -680.539153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.539153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.778555 (E_RNA) where: Base-Base interactions energy: -485.953 where: short stacking energy: -206.060 Base-Backbone interact. energy: -0.778 local terms energy: -194.047451 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -52.947 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: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -678.260946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.260946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.731128 (E_RNA) where: Base-Base interactions energy: -481.005 where: short stacking energy: -187.288 Base-Backbone interact. energy: -1.622 local terms energy: -196.104388 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -49.707 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -662.388803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.388803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.702645 (E_RNA) where: Base-Base interactions energy: -479.298 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.418 local terms energy: -182.986906 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -52.608 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -624.861836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.456654 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -191.085 Base-Backbone interact. energy: -1.841 local terms energy: -182.068064 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.595 (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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -576.810240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.810240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948049 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -164.230 Base-Backbone interact. energy: -1.398 local terms energy: -165.547720 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -40.842 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -609.170858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.077827 (E_RNA) where: Base-Base interactions energy: -451.587 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.099 local terms energy: -166.392331 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 8.907 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -771.917978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.917978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.191503 (E_RNA) where: Base-Base interactions energy: -547.026 where: short stacking energy: -233.889 Base-Backbone interact. energy: -0.126 local terms energy: -225.039056 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -68.075 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -744.516520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.516520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.054518 (E_RNA) where: Base-Base interactions energy: -517.751 where: short stacking energy: -214.637 Base-Backbone interact. energy: -1.501 local terms energy: -225.803380 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -59.880 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -733.540682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.540682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.583312 (E_RNA) where: Base-Base interactions energy: -511.799 where: short stacking energy: -218.310 Base-Backbone interact. energy: -1.174 local terms energy: -220.610515 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -698.126438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.126438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.382856 (E_RNA) where: Base-Base interactions energy: -499.637 where: short stacking energy: -187.560 Base-Backbone interact. energy: -0.773 local terms energy: -197.973436 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -49.365 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -660.912738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.912738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.589607 (E_RNA) where: Base-Base interactions energy: -474.272 where: short stacking energy: -207.507 Base-Backbone interact. energy: -0.062 local terms energy: -187.255128 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -55.662 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -643.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.227354 (E_RNA) where: Base-Base interactions energy: -454.429 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.036 local terms energy: -189.762205 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -45.847 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -669.082556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.082556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.833586 (E_RNA) where: Base-Base interactions energy: -482.133 where: short stacking energy: -205.969 Base-Backbone interact. energy: -0.791 local terms energy: -187.909837 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -645.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.421586 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -186.740 Base-Backbone interact. energy: -2.209 local terms energy: -196.247556 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -601.689854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391813 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -178.532 Base-Backbone interact. energy: 0.742 local terms energy: -167.677896 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.027 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -588.385547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129379 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.555 local terms energy: -161.527011 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -42.279 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: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -774.362317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.362317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.507232 (E_RNA) where: Base-Base interactions energy: -538.538 where: short stacking energy: -217.208 Base-Backbone interact. energy: -2.114 local terms energy: -233.855871 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -59.616 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -754.155072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.155072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.462095 (E_RNA) where: Base-Base interactions energy: -521.183 where: short stacking energy: -243.196 Base-Backbone interact. energy: -1.559 local terms energy: -231.719422 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -65.319 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -718.531227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.531227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.556066 (E_RNA) where: Base-Base interactions energy: -515.942 where: short stacking energy: -201.351 Base-Backbone interact. energy: -2.394 local terms energy: -202.220795 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 2.025 (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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -704.672222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.672222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.939111 (E_RNA) where: Base-Base interactions energy: -507.407 where: short stacking energy: -187.028 Base-Backbone interact. energy: -0.486 local terms energy: -197.045929 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -48.161 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -657.021097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.021097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.958788 (E_RNA) where: Base-Base interactions energy: -465.647 where: short stacking energy: -185.585 Base-Backbone interact. energy: -0.497 local terms energy: -191.815032 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -51.717 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -685.037191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.037191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.366852 (E_RNA) where: Base-Base interactions energy: -479.763 where: short stacking energy: -201.711 Base-Backbone interact. energy: -1.237 local terms energy: -204.367194 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -52.936 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -641.022163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.022163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.276371 (E_RNA) where: Base-Base interactions energy: -459.483 where: short stacking energy: -191.454 Base-Backbone interact. energy: -0.207 local terms energy: -181.586335 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -44.746 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -614.461563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.461563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.088652 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -163.985 Base-Backbone interact. energy: -1.262 local terms energy: -174.412167 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -586.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.335754 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -163.803 Base-Backbone interact. energy: -1.832 local terms energy: -160.256806 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -31.795 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -585.776922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980325 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.229 local terms energy: -184.143035 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -46.836 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -772.905816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.905816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.101534 (E_RNA) where: Base-Base interactions energy: -535.965 where: short stacking energy: -224.902 Base-Backbone interact. energy: 0.731 local terms energy: -237.867379 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -761.152506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.152506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.382843 (E_RNA) where: Base-Base interactions energy: -538.172 where: short stacking energy: -227.180 Base-Backbone interact. energy: -2.071 local terms energy: -221.139408 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -721.270064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.270064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.847913 (E_RNA) where: Base-Base interactions energy: -506.453 where: short stacking energy: -217.920 Base-Backbone interact. energy: -1.041 local terms energy: -214.353791 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -709.392353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.392353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.573788 (E_RNA) where: Base-Base interactions energy: -494.147 where: short stacking energy: -211.413 Base-Backbone interact. energy: -1.478 local terms energy: -213.949325 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -692.070444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.070444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.669530 (E_RNA) where: Base-Base interactions energy: -482.999 where: short stacking energy: -216.289 Base-Backbone interact. energy: -1.853 local terms energy: -208.817587 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -663.410534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.410534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.889274 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -187.281 Base-Backbone interact. energy: -1.076 local terms energy: -191.671060 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -44.715 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -642.713456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.713456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.924523 (E_RNA) where: Base-Base interactions energy: -451.886 where: short stacking energy: -179.971 Base-Backbone interact. energy: -0.029 local terms energy: -191.009575 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -52.989 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -622.435884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.435884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.146324 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -178.670 Base-Backbone interact. energy: -2.756 local terms energy: -190.024985 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -46.516 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: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -601.768832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241535 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -170.701 Base-Backbone interact. energy: 0.778 local terms energy: -171.248190 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -593.268445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834886 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -162.041 Base-Backbone interact. energy: -1.480 local terms energy: -161.223675 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -36.055 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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -776.338842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.338842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.472180 (E_RNA) where: Base-Base interactions energy: -546.677 where: short stacking energy: -237.277 Base-Backbone interact. energy: -1.036 local terms energy: -228.758502 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -65.988 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -761.734066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.734066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.935343 (E_RNA) where: Base-Base interactions energy: -528.965 where: short stacking energy: -223.391 Base-Backbone interact. energy: -0.365 local terms energy: -232.605719 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -731.874553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.874553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.082143 (E_RNA) where: Base-Base interactions energy: -511.399 where: short stacking energy: -220.805 Base-Backbone interact. energy: -0.367 local terms energy: -220.316093 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -61.671 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -700.031426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.031426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.988326 (E_RNA) where: Base-Base interactions energy: -481.337 where: short stacking energy: -204.397 Base-Backbone interact. energy: -0.788 local terms energy: -218.863149 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -59.226 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: 91 Temperature: 1.100000 Total energy: -702.297966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.297966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.884140 (E_RNA) where: Base-Base interactions energy: -488.305 where: short stacking energy: -209.352 Base-Backbone interact. energy: 0.825 local terms energy: -215.404478 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -54.645 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -668.052618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.052618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.312934 (E_RNA) where: Base-Base interactions energy: -482.155 where: short stacking energy: -198.600 Base-Backbone interact. energy: -0.367 local terms energy: -185.790196 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -636.707285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.707285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.841670 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -193.578 Base-Backbone interact. energy: -0.328 local terms energy: -192.166264 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -53.664 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -620.202079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.202079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.539241 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -181.793 Base-Backbone interact. energy: 0.524 local terms energy: -191.750978 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -56.525 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: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -605.982706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.982706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.538344 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -174.391 Base-Backbone interact. energy: 0.234 local terms energy: -177.966565 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -554.909057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492207 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -169.877 Base-Backbone interact. energy: 1.214 local terms energy: -151.698996 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -35.889 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -767.591004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.591004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.331866 (E_RNA) where: Base-Base interactions energy: -533.389 where: short stacking energy: -228.258 Base-Backbone interact. energy: 0.369 local terms energy: -235.311828 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -61.300 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -749.122090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.122090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.629654 (E_RNA) where: Base-Base interactions energy: -526.809 where: short stacking energy: -221.607 Base-Backbone interact. energy: 0.016 local terms energy: -222.836314 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -64.443 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -717.955270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.955270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.752411 (E_RNA) where: Base-Base interactions energy: -498.316 where: short stacking energy: -223.622 Base-Backbone interact. energy: -1.973 local terms energy: -218.463727 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -64.766 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -727.151347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.151347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.484161 (E_RNA) where: Base-Base interactions energy: -518.172 where: short stacking energy: -224.359 Base-Backbone interact. energy: -0.944 local terms energy: -208.367547 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -58.392 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -681.163716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.163716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.448560 (E_RNA) where: Base-Base interactions energy: -479.172 where: short stacking energy: -202.703 Base-Backbone interact. energy: -1.642 local terms energy: -200.634596 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -48.843 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: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -671.950796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.950796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.627316 (E_RNA) where: Base-Base interactions energy: -474.667 where: short stacking energy: -208.067 Base-Backbone interact. energy: -2.023 local terms energy: -195.938032 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -52.430 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -633.723186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.723186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.539744 (E_RNA) where: Base-Base interactions energy: -454.090 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.655 local terms energy: -179.794901 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -622.880641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.880641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.037085 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -183.289 Base-Backbone interact. energy: -0.633 local terms energy: -181.020308 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -597.547082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129093 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -173.674 Base-Backbone interact. energy: 0.140 local terms energy: -167.524679 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.397 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -595.608762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756456 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.331 local terms energy: -168.687817 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -765.791036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.791036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.158900 (E_RNA) where: Base-Base interactions energy: -537.427 where: short stacking energy: -244.032 Base-Backbone interact. energy: -0.763 local terms energy: -227.969625 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -65.575 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -736.454254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.454254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.808058 (E_RNA) where: Base-Base interactions energy: -523.475 where: short stacking energy: -209.881 Base-Backbone interact. energy: -0.744 local terms energy: -213.588919 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -737.323858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.323858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.583882 (E_RNA) where: Base-Base interactions energy: -530.848 where: short stacking energy: -214.086 Base-Backbone interact. energy: 0.386 local terms energy: -207.121947 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -720.005993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.005993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.434731 (E_RNA) where: Base-Base interactions energy: -501.440 where: short stacking energy: -204.631 Base-Backbone interact. energy: -1.359 local terms energy: -217.636142 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -59.077 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: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -665.705219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.705219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.944744 (E_RNA) where: Base-Base interactions energy: -477.668 where: short stacking energy: -187.291 Base-Backbone interact. energy: 0.029 local terms energy: -188.305751 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -50.281 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -665.715957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.715957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.194902 (E_RNA) where: Base-Base interactions energy: -469.067 where: short stacking energy: -191.846 Base-Backbone interact. energy: -1.888 local terms energy: -195.240345 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -54.738 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -635.863794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.863794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.545265 (E_RNA) where: Base-Base interactions energy: -447.873 where: short stacking energy: -182.947 Base-Backbone interact. energy: -2.783 local terms energy: -185.889030 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -45.369 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -648.476529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.476529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.593809 (E_RNA) where: Base-Base interactions energy: -449.202 where: short stacking energy: -195.907 Base-Backbone interact. energy: -0.807 local terms energy: -199.584831 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -52.576 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: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -595.891241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179300 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -176.777 Base-Backbone interact. energy: -0.386 local terms energy: -179.128843 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -591.155574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501024 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -171.190 Base-Backbone interact. energy: -1.387 local terms energy: -177.353676 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -769.449193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.449193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.746620 (E_RNA) where: Base-Base interactions energy: -535.033 where: short stacking energy: -234.246 Base-Backbone interact. energy: -2.745 local terms energy: -231.968635 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -65.747 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -729.102088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.102088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.732208 (E_RNA) where: Base-Base interactions energy: -503.711 where: short stacking energy: -207.859 Base-Backbone interact. energy: -0.399 local terms energy: -225.621424 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -57.504 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -734.949255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.949255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.291653 (E_RNA) where: Base-Base interactions energy: -522.310 where: short stacking energy: -220.353 Base-Backbone interact. energy: -0.249 local terms energy: -212.732924 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -57.823 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -710.562738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.562738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.343324 (E_RNA) where: Base-Base interactions energy: -507.076 where: short stacking energy: -197.632 Base-Backbone interact. energy: -1.182 local terms energy: -203.085707 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -52.363 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -698.407645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.407645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.746628 (E_RNA) where: Base-Base interactions energy: -494.875 where: short stacking energy: -203.525 Base-Backbone interact. energy: -2.499 local terms energy: -201.371958 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -54.581 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: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -654.961164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.961164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.793000 (E_RNA) where: Base-Base interactions energy: -459.589 where: short stacking energy: -185.911 Base-Backbone interact. energy: -2.721 local terms energy: -194.483188 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -658.521828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.521828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.771354 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -187.098 Base-Backbone interact. energy: -0.479 local terms energy: -184.531840 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -43.951 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -642.332407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.332407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.121971 (E_RNA) where: Base-Base interactions energy: -467.426 where: short stacking energy: -186.209 Base-Backbone interact. energy: -0.859 local terms energy: -174.837110 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -46.693 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -566.288211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613823 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -168.224 Base-Backbone interact. energy: -1.400 local terms energy: -162.795176 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -561.568564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.542948 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -157.029 Base-Backbone interact. energy: -1.120 local terms energy: -157.727555 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -36.884 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -783.390502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.390502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.749954 (E_RNA) where: Base-Base interactions energy: -545.800 where: short stacking energy: -245.178 Base-Backbone interact. energy: -1.782 local terms energy: -236.168163 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -748.964567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.964567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.123861 (E_RNA) where: Base-Base interactions energy: -527.386 where: short stacking energy: -229.965 Base-Backbone interact. energy: -0.334 local terms energy: -221.403682 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -62.133 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -721.416947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.416947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.642364 (E_RNA) where: Base-Base interactions energy: -507.524 where: short stacking energy: -202.501 Base-Backbone interact. energy: 1.311 local terms energy: -215.429645 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -706.698717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.698717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.127063 (E_RNA) where: Base-Base interactions energy: -508.426 where: short stacking energy: -215.105 Base-Backbone interact. energy: -0.809 local terms energy: -197.892028 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -53.096 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -712.917804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.917804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.239047 (E_RNA) where: Base-Base interactions energy: -507.850 where: short stacking energy: -203.814 Base-Backbone interact. energy: -0.977 local terms energy: -204.412432 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -55.203 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -659.115047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.115047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.332369 (E_RNA) where: Base-Base interactions energy: -465.220 where: short stacking energy: -188.317 Base-Backbone interact. energy: -1.639 local terms energy: -192.473262 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -643.569099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.569099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.145791 (E_RNA) where: Base-Base interactions energy: -469.015 where: short stacking energy: -194.783 Base-Backbone interact. energy: 0.835 local terms energy: -176.965414 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -618.974645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.974645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167796 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -175.171 Base-Backbone interact. energy: -0.914 local terms energy: -176.538035 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -44.618 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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -566.029217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072448 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -159.782 Base-Backbone interact. energy: -1.308 local terms energy: -164.925052 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -29.031 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -562.581546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990575 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.598 local terms energy: -159.754713 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -37.051 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: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -778.889862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.889862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.210417 (E_RNA) where: Base-Base interactions energy: -536.125 where: short stacking energy: -242.107 Base-Backbone interact. energy: -1.195 local terms energy: -241.890652 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -70.688 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -744.849548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.849548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.111428 (E_RNA) where: Base-Base interactions energy: -520.673 where: short stacking energy: -207.900 Base-Backbone interact. energy: -2.337 local terms energy: -222.101328 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -723.354253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.354253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.578158 (E_RNA) where: Base-Base interactions energy: -520.706 where: short stacking energy: -211.105 Base-Backbone interact. energy: -0.243 local terms energy: -202.629149 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -48.084 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -676.543502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.543502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.127897 (E_RNA) where: Base-Base interactions energy: -486.970 where: short stacking energy: -192.600 Base-Backbone interact. energy: -0.034 local terms energy: -190.124692 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.634 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -690.251789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.251789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.646408 (E_RNA) where: Base-Base interactions energy: -484.664 where: short stacking energy: -200.253 Base-Backbone interact. energy: -0.298 local terms energy: -205.684328 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -57.765 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -655.914439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.914439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.519096 (E_RNA) where: Base-Base interactions energy: -452.948 where: short stacking energy: -195.639 Base-Backbone interact. energy: -0.808 local terms energy: -202.763189 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.807 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -651.365707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.365707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.612243 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -185.540 Base-Backbone interact. energy: 0.117 local terms energy: -200.498424 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -52.943 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -634.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.307167 (E_RNA) where: Base-Base interactions energy: -448.483 where: short stacking energy: -179.634 Base-Backbone interact. energy: -1.192 local terms energy: -187.631988 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -579.711539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.711539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.610629 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -163.093 Base-Backbone interact. energy: 1.210 local terms energy: -174.117424 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -37.416 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -537.003466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331623 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -163.247 Base-Backbone interact. energy: 2.061 local terms energy: -157.651857 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -763.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.156291 (E_RNA) where: Base-Base interactions energy: -540.044 where: short stacking energy: -228.574 Base-Backbone interact. energy: -0.580 local terms energy: -223.531919 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -69.677 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -733.702368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.702368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.829048 (E_RNA) where: Base-Base interactions energy: -513.045 where: short stacking energy: -233.442 Base-Backbone interact. energy: -1.405 local terms energy: -219.379064 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -63.673 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -725.965458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.965458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.327731 (E_RNA) where: Base-Base interactions energy: -509.216 where: short stacking energy: -210.759 Base-Backbone interact. energy: -0.738 local terms energy: -216.373094 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -57.169 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -706.238988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.238988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.379470 (E_RNA) where: Base-Base interactions energy: -500.360 where: short stacking energy: -214.694 Base-Backbone interact. energy: -1.072 local terms energy: -204.947001 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -60.934 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -708.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.984563 (E_RNA) where: Base-Base interactions energy: -497.654 where: short stacking energy: -197.915 Base-Backbone interact. energy: -0.359 local terms energy: -210.971746 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -57.762 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -665.773146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.773146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.431766 (E_RNA) where: Base-Base interactions energy: -469.762 where: short stacking energy: -202.738 Base-Backbone interact. energy: -0.970 local terms energy: -195.699526 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -49.202 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -659.555834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.555834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.865137 (E_RNA) where: Base-Base interactions energy: -468.988 where: short stacking energy: -183.690 Base-Backbone interact. energy: -0.645 local terms energy: -190.232007 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -634.814515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.814515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.694372 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -197.790 Base-Backbone interact. energy: -0.312 local terms energy: -203.968230 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -55.912 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -597.726811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.726811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486969 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.735 local terms energy: -168.448319 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -37.270 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -572.275482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479603 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.783 local terms energy: -164.196901 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -33.606 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -770.466533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.466533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.553445 (E_RNA) where: Base-Base interactions energy: -529.031 where: short stacking energy: -233.501 Base-Backbone interact. energy: -1.825 local terms energy: -239.698132 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -746.029474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.636123 (E_RNA) where: Base-Base interactions energy: -529.907 where: short stacking energy: -239.380 Base-Backbone interact. energy: -0.390 local terms energy: -216.339434 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -63.701 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -716.656379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.656379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.228954 (E_RNA) where: Base-Base interactions energy: -512.480 where: short stacking energy: -212.629 Base-Backbone interact. energy: -1.072 local terms energy: -203.676890 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -49.279 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -704.576411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.576411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.831569 (E_RNA) where: Base-Base interactions energy: -488.062 where: short stacking energy: -217.580 Base-Backbone interact. energy: -0.718 local terms energy: -216.052120 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -60.891 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -712.510638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.510638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.092049 (E_RNA) where: Base-Base interactions energy: -499.879 where: short stacking energy: -216.350 Base-Backbone interact. energy: -1.706 local terms energy: -211.507552 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -63.144 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -693.598142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.598142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.686577 (E_RNA) where: Base-Base interactions energy: -493.708 where: short stacking energy: -210.760 Base-Backbone interact. energy: -2.277 local terms energy: -199.701521 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -59.964 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -628.684292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.684292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.648922 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -184.047 Base-Backbone interact. energy: 2.020 local terms energy: -184.889869 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -648.901469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.901469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.151903 (E_RNA) where: Base-Base interactions energy: -462.977 where: short stacking energy: -188.411 Base-Backbone interact. energy: -1.864 local terms energy: -184.311624 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -600.986796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.986796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.712921 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -179.058 Base-Backbone interact. energy: -0.645 local terms energy: -156.623586 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -39.842 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -581.913093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259604 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -165.383 Base-Backbone interact. energy: 0.773 local terms energy: -171.494724 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -42.009 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -770.622747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.622747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.793780 (E_RNA) where: Base-Base interactions energy: -525.005 where: short stacking energy: -233.996 Base-Backbone interact. energy: -1.946 local terms energy: -243.842875 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -67.829 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: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -735.286140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.286140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.954299 (E_RNA) where: Base-Base interactions energy: -521.162 where: short stacking energy: -212.194 Base-Backbone interact. energy: 1.003 local terms energy: -215.795020 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -57.995 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -737.908934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.908934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.089946 (E_RNA) where: Base-Base interactions energy: -513.121 where: short stacking energy: -220.976 Base-Backbone interact. energy: -1.676 local terms energy: -223.293043 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -61.466 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -686.581754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.581754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.142773 (E_RNA) where: Base-Base interactions energy: -482.862 where: short stacking energy: -206.345 Base-Backbone interact. energy: -0.027 local terms energy: -204.253593 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -55.818 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -717.430355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.430355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.668989 (E_RNA) where: Base-Base interactions energy: -514.091 where: short stacking energy: -203.653 Base-Backbone interact. energy: -0.333 local terms energy: -203.245032 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -54.822 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -693.236545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.236545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.533051 (E_RNA) where: Base-Base interactions energy: -492.699 where: short stacking energy: -215.058 Base-Backbone interact. energy: -0.922 local terms energy: -199.912356 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -56.179 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -635.956543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.956543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.783621 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -185.697 Base-Backbone interact. energy: -0.931 local terms energy: -191.217930 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -41.503 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -627.058362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.058362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.866989 (E_RNA) where: Base-Base interactions energy: -449.862 where: short stacking energy: -184.129 Base-Backbone interact. energy: -0.563 local terms energy: -177.441269 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -42.561 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -588.687011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651918 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -174.697 Base-Backbone interact. energy: 0.212 local terms energy: -180.968486 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.900 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -584.478656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108086 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.279 local terms energy: -169.446803 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -42.676 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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -772.216354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.216354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.232516 (E_RNA) where: Base-Base interactions energy: -539.508 where: short stacking energy: -232.499 Base-Backbone interact. energy: -1.901 local terms energy: -230.823337 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -726.705918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.705918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.191925 (E_RNA) where: Base-Base interactions energy: -519.911 where: short stacking energy: -207.119 Base-Backbone interact. energy: -1.623 local terms energy: -205.658217 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -53.888 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -732.931855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.931855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.449750 (E_RNA) where: Base-Base interactions energy: -520.696 where: short stacking energy: -225.674 Base-Backbone interact. energy: -1.170 local terms energy: -211.583762 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -58.159 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -692.009440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.009440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.405375 (E_RNA) where: Base-Base interactions energy: -497.504 where: short stacking energy: -203.048 Base-Backbone interact. energy: 2.993 local terms energy: -197.894523 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -54.454 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: 100 Temperature: 1.100000 Total energy: -695.598438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.598438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.936097 (E_RNA) where: Base-Base interactions energy: -496.493 where: short stacking energy: -195.904 Base-Backbone interact. energy: -1.412 local terms energy: -198.031025 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -55.572 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -653.689816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.689816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.134912 (E_RNA) where: Base-Base interactions energy: -461.120 where: short stacking energy: -180.162 Base-Backbone interact. energy: 4.151 local terms energy: -197.166041 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -45.130 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -641.187531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.187531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.616936 (E_RNA) where: Base-Base interactions energy: -450.450 where: short stacking energy: -182.398 Base-Backbone interact. energy: -0.526 local terms energy: -190.641046 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -49.963 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -657.353741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.353741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.159966 (E_RNA) where: Base-Base interactions energy: -450.214 where: short stacking energy: -186.667 Base-Backbone interact. energy: -0.469 local terms energy: -207.477150 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -50.879 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -596.942773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.050563 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -169.339 Base-Backbone interact. energy: 0.349 local terms energy: -180.143089 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -574.773320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222620 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.498 local terms energy: -170.276633 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -759.641041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.641041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.957276 (E_RNA) where: Base-Base interactions energy: -530.374 where: short stacking energy: -237.448 Base-Backbone interact. energy: -0.841 local terms energy: -228.742054 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -63.517 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -729.460027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.460027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.925484 (E_RNA) where: Base-Base interactions energy: -518.614 where: short stacking energy: -206.135 Base-Backbone interact. energy: -2.061 local terms energy: -209.250513 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -52.604 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -742.783877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.783877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.152605 (E_RNA) where: Base-Base interactions energy: -517.834 where: short stacking energy: -231.615 Base-Backbone interact. energy: 0.167 local terms energy: -225.485463 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -64.915 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -714.437267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.437267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.169888 (E_RNA) where: Base-Base interactions energy: -511.542 where: short stacking energy: -193.284 Base-Backbone interact. energy: -1.410 local terms energy: -202.217749 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -52.676 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -696.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.267133 (E_RNA) where: Base-Base interactions energy: -489.029 where: short stacking energy: -196.851 Base-Backbone interact. energy: -0.241 local terms energy: -207.996395 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -57.546 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -692.581677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.581677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.130088 (E_RNA) where: Base-Base interactions energy: -490.691 where: short stacking energy: -213.978 Base-Backbone interact. energy: -0.096 local terms energy: -202.343344 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -58.997 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -647.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.193175 (E_RNA) where: Base-Base interactions energy: -464.662 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.671 local terms energy: -182.860299 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -43.898 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -654.439703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.439703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.112651 (E_RNA) where: Base-Base interactions energy: -455.422 where: short stacking energy: -196.429 Base-Backbone interact. energy: -0.864 local terms energy: -199.826459 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -50.393 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -574.562972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.411183 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -174.098 Base-Backbone interact. energy: -2.229 local terms energy: -163.025191 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 4.848 (S_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: 101 Temperature: 1.350000 Total energy: -581.015166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.015166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253673 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -163.111 Base-Backbone interact. energy: 0.099 local terms energy: -165.646055 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -35.924 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -756.758281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.758281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.891433 (E_RNA) where: Base-Base interactions energy: -529.892 where: short stacking energy: -221.228 Base-Backbone interact. energy: -0.646 local terms energy: -226.353203 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -63.703 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -723.665051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.665051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.014701 (E_RNA) where: Base-Base interactions energy: -506.729 where: short stacking energy: -202.039 Base-Backbone interact. energy: 0.707 local terms energy: -217.992656 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -53.945 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -740.175823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.175823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.552982 (E_RNA) where: Base-Base interactions energy: -519.472 where: short stacking energy: -217.176 Base-Backbone interact. energy: -2.036 local terms energy: -219.044840 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -59.417 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -710.926092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.926092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.189457 (E_RNA) where: Base-Base interactions energy: -499.744 where: short stacking energy: -201.093 Base-Backbone interact. energy: -1.905 local terms energy: -209.540180 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -59.309 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -688.396963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.396963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.585789 (E_RNA) where: Base-Base interactions energy: -490.797 where: short stacking energy: -189.915 Base-Backbone interact. energy: 1.452 local terms energy: -199.240325 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -47.008 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -669.459352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.459352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.801586 (E_RNA) where: Base-Base interactions energy: -465.904 where: short stacking energy: -190.410 Base-Backbone interact. energy: -0.785 local terms energy: -203.113003 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -53.656 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -639.040074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.040074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.913707 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -187.585 Base-Backbone interact. energy: -1.373 local terms energy: -196.004703 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.566 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -615.339109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.339109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.557032 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -171.946 Base-Backbone interact. energy: -1.576 local terms energy: -173.686584 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 1.218 (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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -606.025687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.025687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426674 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -174.408 Base-Backbone interact. energy: -3.129 local terms energy: -170.573492 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -44.818 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -564.393596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943437 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -152.182 Base-Backbone interact. energy: -1.499 local terms energy: -178.107790 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -32.804 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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -752.950320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.950320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.218644 (E_RNA) where: Base-Base interactions energy: -529.237 where: short stacking energy: -219.530 Base-Backbone interact. energy: -1.159 local terms energy: -222.822021 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -57.566 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -755.996500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.996500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.648314 (E_RNA) where: Base-Base interactions energy: -533.900 where: short stacking energy: -204.383 Base-Backbone interact. energy: -2.081 local terms energy: -221.667441 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -55.478 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -719.897242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.897242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.253104 (E_RNA) where: Base-Base interactions energy: -517.828 where: short stacking energy: -215.435 Base-Backbone interact. energy: 1.737 local terms energy: -204.161529 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -57.221 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -723.050733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.050733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.203179 (E_RNA) where: Base-Base interactions energy: -506.886 where: short stacking energy: -213.338 Base-Backbone interact. energy: -1.956 local terms energy: -214.361041 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -694.910000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.910000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.239269 (E_RNA) where: Base-Base interactions energy: -489.654 where: short stacking energy: -203.166 Base-Backbone interact. energy: -1.971 local terms energy: -203.613819 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -666.070174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.070174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.379875 (E_RNA) where: Base-Base interactions energy: -462.337 where: short stacking energy: -200.197 Base-Backbone interact. energy: -0.948 local terms energy: -203.094659 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -55.891 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: 103 Temperature: 1.200000 Total energy: -658.976219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.976219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.512555 (E_RNA) where: Base-Base interactions energy: -466.112 where: short stacking energy: -191.500 Base-Backbone interact. energy: -0.848 local terms energy: -192.552323 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -608.126794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.126794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387300 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -184.811 Base-Backbone interact. energy: -0.802 local terms energy: -166.724800 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -44.762 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -633.809403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.809403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304404 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -184.126 Base-Backbone interact. energy: -0.410 local terms energy: -202.862715 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -577.637823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.341502 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -175.299 Base-Backbone interact. energy: -0.896 local terms energy: -173.008087 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -44.041 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -764.838847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.838847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.994180 (E_RNA) where: Base-Base interactions energy: -535.902 where: short stacking energy: -219.968 Base-Backbone interact. energy: -0.623 local terms energy: -228.469449 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -766.196263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.196263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.551405 (E_RNA) where: Base-Base interactions energy: -551.265 where: short stacking energy: -221.973 Base-Backbone interact. energy: -1.539 local terms energy: -213.748264 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -61.549 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -750.305557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.305557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.726125 (E_RNA) where: Base-Base interactions energy: -524.869 where: short stacking energy: -202.726 Base-Backbone interact. energy: -3.015 local terms energy: -222.842176 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -58.912 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -716.883629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.883629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.539946 (E_RNA) where: Base-Base interactions energy: -502.199 where: short stacking energy: -216.185 Base-Backbone interact. energy: 1.552 local terms energy: -216.892420 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -55.074 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -692.786124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.786124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.424951 (E_RNA) where: Base-Base interactions energy: -488.346 where: short stacking energy: -210.446 Base-Backbone interact. energy: -0.373 local terms energy: -204.705452 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -59.435 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -651.785750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.785750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.943942 (E_RNA) where: Base-Base interactions energy: -461.852 where: short stacking energy: -195.308 Base-Backbone interact. energy: -1.515 local terms energy: -188.577429 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -45.001 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -661.495326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.715722 (E_RNA) where: Base-Base interactions energy: -466.529 where: short stacking energy: -193.984 Base-Backbone interact. energy: -1.056 local terms energy: -194.129815 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -59.571 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -599.290932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.161652 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -167.785 Base-Backbone interact. energy: -1.441 local terms energy: -181.041825 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -40.021 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -611.261523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.261523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536023 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -179.484 Base-Backbone interact. energy: 1.714 local terms energy: -188.662791 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 3.274 (S_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: -592.001725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181208 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.575 local terms energy: -158.265068 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -768.923916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.923916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.048181 (E_RNA) where: Base-Base interactions energy: -549.194 where: short stacking energy: -230.237 Base-Backbone interact. energy: -1.281 local terms energy: -218.572934 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -62.480 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -765.316656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.316656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.147112 (E_RNA) where: Base-Base interactions energy: -541.375 where: short stacking energy: -212.781 Base-Backbone interact. energy: -2.233 local terms energy: -223.539234 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -59.028 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -710.461308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.461308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.651893 (E_RNA) where: Base-Base interactions energy: -499.148 where: short stacking energy: -203.122 Base-Backbone interact. energy: 0.039 local terms energy: -211.542975 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -698.650837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.650837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.383809 (E_RNA) where: Base-Base interactions energy: -484.817 where: short stacking energy: -211.014 Base-Backbone interact. energy: -0.339 local terms energy: -215.228427 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -703.062235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.062235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.215594 (E_RNA) where: Base-Base interactions energy: -485.756 where: short stacking energy: -199.397 Base-Backbone interact. energy: -0.743 local terms energy: -216.715911 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -665.127896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.127896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.552803 (E_RNA) where: Base-Base interactions energy: -462.990 where: short stacking energy: -203.927 Base-Backbone interact. energy: -1.016 local terms energy: -201.547213 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -54.005 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -649.384799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.384799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.252580 (E_RNA) where: Base-Base interactions energy: -455.852 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.443 local terms energy: -193.957582 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -46.482 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -601.766557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.766557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863688 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -183.179 Base-Backbone interact. energy: -0.359 local terms energy: -174.533348 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -45.654 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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -570.683035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988188 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.325 local terms energy: -148.435587 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -591.357717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.357717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859229 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -178.136 Base-Backbone interact. energy: 2.227 local terms energy: -173.890942 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -48.550 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -766.659238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.659238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.398365 (E_RNA) where: Base-Base interactions energy: -546.962 where: short stacking energy: -213.599 Base-Backbone interact. energy: -2.819 local terms energy: -217.617235 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -53.856 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -757.815247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.815247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.151483 (E_RNA) where: Base-Base interactions energy: -520.176 where: short stacking energy: -226.011 Base-Backbone interact. energy: 1.430 local terms energy: -239.405502 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -63.650 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -730.144740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.144740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.269728 (E_RNA) where: Base-Base interactions energy: -515.587 where: short stacking energy: -210.975 Base-Backbone interact. energy: 1.939 local terms energy: -216.622499 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -720.267074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.267074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.515497 (E_RNA) where: Base-Base interactions energy: -499.252 where: short stacking energy: -206.127 Base-Backbone interact. energy: -1.414 local terms energy: -219.849803 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -59.088 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -703.276837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.276837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.675447 (E_RNA) where: Base-Base interactions energy: -498.706 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.922 local terms energy: -204.046890 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -55.315 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -669.603584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.603584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.795750 (E_RNA) where: Base-Base interactions energy: -474.283 where: short stacking energy: -186.999 Base-Backbone interact. energy: -1.214 local terms energy: -194.298280 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -53.345 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -642.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.552893 (E_RNA) where: Base-Base interactions energy: -464.116 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.414 local terms energy: -178.022422 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -41.247 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -608.773258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.773258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575603 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -176.895 Base-Backbone interact. energy: -0.135 local terms energy: -183.549449 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -33.960 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -595.321284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812471 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -168.621 Base-Backbone interact. energy: -2.604 local terms energy: -162.518637 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -36.337 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -526.708002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055475 (E_RNA) where: Base-Base interactions energy: -381.045 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.613 local terms energy: -145.397398 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -762.117055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.117055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.095050 (E_RNA) where: Base-Base interactions energy: -536.262 where: short stacking energy: -215.755 Base-Backbone interact. energy: -2.113 local terms energy: -224.719309 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -764.984386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.984386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.930367 (E_RNA) where: Base-Base interactions energy: -533.490 where: short stacking energy: -227.077 Base-Backbone interact. energy: -3.734 local terms energy: -228.706171 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -59.891 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -725.243789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.243789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.548049 (E_RNA) where: Base-Base interactions energy: -510.371 where: short stacking energy: -211.952 Base-Backbone interact. energy: -0.155 local terms energy: -215.022245 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -55.037 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -704.099214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.099214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.251235 (E_RNA) where: Base-Base interactions energy: -510.513 where: short stacking energy: -210.528 Base-Backbone interact. energy: -0.236 local terms energy: -193.501871 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -693.080379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.080379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.298005 (E_RNA) where: Base-Base interactions energy: -488.316 where: short stacking energy: -199.807 Base-Backbone interact. energy: -2.126 local terms energy: -202.855976 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -58.631 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: 107 Temperature: 1.150000 Total energy: -664.852315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.852315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.915201 (E_RNA) where: Base-Base interactions energy: -478.322 where: short stacking energy: -191.532 Base-Backbone interact. energy: 0.462 local terms energy: -187.055413 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -660.388611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.388611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.579999 (E_RNA) where: Base-Base interactions energy: -464.490 where: short stacking energy: -193.556 Base-Backbone interact. energy: -0.951 local terms energy: -195.139332 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -647.873615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.873615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.000856 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -182.080 Base-Backbone interact. energy: -1.462 local terms energy: -199.879442 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -578.067605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616522 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -175.450 Base-Backbone interact. energy: -1.967 local terms energy: -148.617698 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.550 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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -550.346917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.346917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442842 (E_RNA) where: Base-Base interactions energy: -381.725 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.789 local terms energy: -167.928479 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -27.555 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -787.418690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.418690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.730288 (E_RNA) where: Base-Base interactions energy: -564.159 where: short stacking energy: -236.274 Base-Backbone interact. energy: 1.233 local terms energy: -224.804076 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -65.058 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -760.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.153758 (E_RNA) where: Base-Base interactions energy: -534.166 where: short stacking energy: -213.355 Base-Backbone interact. energy: 0.912 local terms energy: -227.900412 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -61.418 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -718.970757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.970757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.456245 (E_RNA) where: Base-Base interactions energy: -505.690 where: short stacking energy: -209.372 Base-Backbone interact. energy: -3.580 local terms energy: -210.186208 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -58.291 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -720.028592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.028592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.670426 (E_RNA) where: Base-Base interactions energy: -521.623 where: short stacking energy: -204.250 Base-Backbone interact. energy: -0.796 local terms energy: -198.251043 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -52.913 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -694.362445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.362445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.838497 (E_RNA) where: Base-Base interactions energy: -498.783 where: short stacking energy: -192.239 Base-Backbone interact. energy: -2.296 local terms energy: -193.758867 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -673.381776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.381776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.921416 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -203.553 Base-Backbone interact. energy: 1.487 local terms energy: -195.852871 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -54.344 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: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -653.531066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.531066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.440598 (E_RNA) where: Base-Base interactions energy: -462.179 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.540 local terms energy: -191.721829 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -607.570116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.570116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045182 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -179.231 Base-Backbone interact. energy: -0.675 local terms energy: -170.936359 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -46.834 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -604.783933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513044 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -181.516 Base-Backbone interact. energy: -1.043 local terms energy: -167.291957 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -564.354520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015153 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -159.768 Base-Backbone interact. energy: 2.466 local terms energy: -161.800275 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -794.517038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.517038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.001120 (E_RNA) where: Base-Base interactions energy: -557.747 where: short stacking energy: -239.465 Base-Backbone interact. energy: -1.507 local terms energy: -235.746559 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -65.712 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -741.622230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.622230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.891283 (E_RNA) where: Base-Base interactions energy: -520.285 where: short stacking energy: -212.608 Base-Backbone interact. energy: -1.516 local terms energy: -220.089884 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -56.901 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -724.581412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.581412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.709526 (E_RNA) where: Base-Base interactions energy: -503.990 where: short stacking energy: -221.105 Base-Backbone interact. energy: -1.003 local terms energy: -219.715715 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -63.308 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -704.735519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.735519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.067339 (E_RNA) where: Base-Base interactions energy: -505.257 where: short stacking energy: -213.184 Base-Backbone interact. energy: 1.603 local terms energy: -201.414072 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -60.088 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -695.107415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.107415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.591109 (E_RNA) where: Base-Base interactions energy: -488.157 where: short stacking energy: -203.783 Base-Backbone interact. energy: -2.534 local terms energy: -204.900268 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -59.404 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -676.176503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.176503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.471429 (E_RNA) where: Base-Base interactions energy: -482.661 where: short stacking energy: -193.356 Base-Backbone interact. energy: -0.428 local terms energy: -193.382393 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -655.408720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.408720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.554867 (E_RNA) where: Base-Base interactions energy: -469.359 where: short stacking energy: -192.060 Base-Backbone interact. energy: 0.644 local terms energy: -186.839325 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -52.946 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -605.579512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.447950 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.723 local terms energy: -171.949118 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -38.097 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -586.912492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357548 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.936 local terms energy: -167.174982 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -38.173 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -562.864634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851278 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -165.046 Base-Backbone interact. energy: -1.246 local terms energy: -160.217949 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -751.396949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.396949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.606853 (E_RNA) where: Base-Base interactions energy: -518.041 where: short stacking energy: -228.095 Base-Backbone interact. energy: -0.330 local terms energy: -233.236511 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -762.939036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.939036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.098333 (E_RNA) where: Base-Base interactions energy: -544.890 where: short stacking energy: -238.670 Base-Backbone interact. energy: -0.440 local terms energy: -217.767507 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -65.572 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -737.384094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.384094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.551712 (E_RNA) where: Base-Base interactions energy: -527.655 where: short stacking energy: -218.335 Base-Backbone interact. energy: -2.225 local terms energy: -207.671361 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -694.918326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.918326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.356725 (E_RNA) where: Base-Base interactions energy: -490.189 where: short stacking energy: -205.052 Base-Backbone interact. energy: 0.454 local terms energy: -205.622237 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -54.935 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -673.022778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.022778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.094948 (E_RNA) where: Base-Base interactions energy: -470.947 where: short stacking energy: -199.503 Base-Backbone interact. energy: -0.135 local terms energy: -203.012349 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.169 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -683.051768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.051768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.573921 (E_RNA) where: Base-Base interactions energy: -474.396 where: short stacking energy: -187.860 Base-Backbone interact. energy: -0.131 local terms energy: -209.047160 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -45.984 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -658.310593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.310593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.615808 (E_RNA) where: Base-Base interactions energy: -459.925 where: short stacking energy: -199.129 Base-Backbone interact. energy: -2.245 local terms energy: -196.446215 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -55.903 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: 110 Temperature: 1.250000 Total energy: -608.518459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.518459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.044740 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -179.878 Base-Backbone interact. energy: 1.135 local terms energy: -176.530724 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -598.964784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.350394 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -173.959 Base-Backbone interact. energy: -2.159 local terms energy: -176.903732 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -38.467 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -598.995016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055297 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -182.858 Base-Backbone interact. energy: 0.620 local terms energy: -166.815100 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -779.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.502468 (E_RNA) where: Base-Base interactions energy: -538.576 where: short stacking energy: -228.023 Base-Backbone interact. energy: -1.995 local terms energy: -238.931904 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -66.735 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -748.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.418153 (E_RNA) where: Base-Base interactions energy: -538.709 where: short stacking energy: -222.850 Base-Backbone interact. energy: 0.727 local terms energy: -211.435579 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -64.626 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -733.458750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.458750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.626401 (E_RNA) where: Base-Base interactions energy: -512.190 where: short stacking energy: -221.165 Base-Backbone interact. energy: -1.754 local terms energy: -219.682353 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -730.469608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.469608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.976726 (E_RNA) where: Base-Base interactions energy: -513.756 where: short stacking energy: -221.042 Base-Backbone interact. energy: 1.680 local terms energy: -218.901490 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -57.822 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -679.866256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.866256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.119289 (E_RNA) where: Base-Base interactions energy: -468.893 where: short stacking energy: -192.503 Base-Backbone interact. energy: 3.039 local terms energy: -214.265477 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -57.283 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: 111 Temperature: 1.150000 Total energy: -666.308297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.308297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.480995 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -191.148 Base-Backbone interact. energy: -0.766 local terms energy: -202.638780 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -51.249 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: 111 Temperature: 1.200000 Total energy: -629.520952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.520952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.458228 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -174.104 Base-Backbone interact. energy: -1.206 local terms energy: -181.419176 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -38.981 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -640.302570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.302570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.112156 (E_RNA) where: Base-Base interactions energy: -472.163 where: short stacking energy: -189.596 Base-Backbone interact. energy: -1.939 local terms energy: -167.009568 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -42.137 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -592.871995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326474 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -174.969 Base-Backbone interact. energy: 0.768 local terms energy: -167.950764 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -30.898 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -586.292596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973627 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -167.879 Base-Backbone interact. energy: -2.375 local terms energy: -172.833850 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 3.681 (S_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: 112 Temperature: 0.900000 Total energy: -777.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.060708 (E_RNA) where: Base-Base interactions energy: -558.236 where: short stacking energy: -232.177 Base-Backbone interact. energy: -0.307 local terms energy: -219.517828 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -62.623 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -761.216724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.216724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.694858 (E_RNA) where: Base-Base interactions energy: -539.995 where: short stacking energy: -245.206 Base-Backbone interact. energy: -2.102 local terms energy: -219.597780 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -64.927 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -731.102000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.102000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.435571 (E_RNA) where: Base-Base interactions energy: -514.298 where: short stacking energy: -221.854 Base-Backbone interact. energy: -2.096 local terms energy: -215.041509 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -60.658 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -713.751312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.751312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.057092 (E_RNA) where: Base-Base interactions energy: -499.134 where: short stacking energy: -218.037 Base-Backbone interact. energy: -1.029 local terms energy: -214.894350 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -687.658832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.658832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.461900 (E_RNA) where: Base-Base interactions energy: -486.218 where: short stacking energy: -201.213 Base-Backbone interact. energy: -1.487 local terms energy: -200.756202 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -54.183 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -663.482907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.482907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.801308 (E_RNA) where: Base-Base interactions energy: -480.869 where: short stacking energy: -201.241 Base-Backbone interact. energy: -1.132 local terms energy: -181.800470 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -48.779 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -634.650165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.650165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.261422 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -181.316 Base-Backbone interact. energy: 2.415 local terms energy: -188.364526 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -48.007 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -627.941324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.941324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.638641 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -199.847 Base-Backbone interact. energy: -0.841 local terms energy: -182.846522 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -53.417 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -583.150449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.150449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758400 (E_RNA) where: Base-Base interactions energy: -413.525 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.698 local terms energy: -169.535401 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -35.365 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -595.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529248 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.401 local terms energy: -185.387114 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -43.508 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -769.650129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.650129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.135783 (E_RNA) where: Base-Base interactions energy: -539.527 where: short stacking energy: -220.597 Base-Backbone interact. energy: -1.027 local terms energy: -229.581582 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -60.283 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -758.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.145421 (E_RNA) where: Base-Base interactions energy: -542.063 where: short stacking energy: -239.248 Base-Backbone interact. energy: -0.589 local terms energy: -215.492633 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -734.435236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.435236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.849096 (E_RNA) where: Base-Base interactions energy: -518.354 where: short stacking energy: -221.160 Base-Backbone interact. energy: -1.055 local terms energy: -215.440001 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -56.546 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -696.619746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.619746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.048091 (E_RNA) where: Base-Base interactions energy: -487.159 where: short stacking energy: -213.802 Base-Backbone interact. energy: -0.539 local terms energy: -210.350708 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -653.592886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.592886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.527264 (E_RNA) where: Base-Base interactions energy: -463.352 where: short stacking energy: -182.876 Base-Backbone interact. energy: 0.537 local terms energy: -191.712258 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -671.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.638616 (E_RNA) where: Base-Base interactions energy: -480.961 where: short stacking energy: -188.367 Base-Backbone interact. energy: -3.172 local terms energy: -188.506243 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -634.269336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.269336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.958511 (E_RNA) where: Base-Base interactions energy: -461.229 where: short stacking energy: -199.005 Base-Backbone interact. energy: 1.582 local terms energy: -175.311909 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.153 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -595.347627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021185 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -177.218 Base-Backbone interact. energy: 3.318 local terms energy: -155.172904 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -36.446 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -570.188539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031110 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -167.546 Base-Backbone interact. energy: 4.455 local terms energy: -155.045669 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -38.541 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -595.527900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402327 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.567 local terms energy: -177.604213 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -44.643 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -767.848307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.848307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.365226 (E_RNA) where: Base-Base interactions energy: -547.720 where: short stacking energy: -227.827 Base-Backbone interact. energy: -1.009 local terms energy: -219.636486 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -64.688 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -760.354157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.354157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.574848 (E_RNA) where: Base-Base interactions energy: -532.752 where: short stacking energy: -230.832 Base-Backbone interact. energy: -2.756 local terms energy: -225.066709 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -63.887 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -732.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.310371 (E_RNA) where: Base-Base interactions energy: -504.052 where: short stacking energy: -224.334 Base-Backbone interact. energy: -0.385 local terms energy: -228.873596 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -63.620 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -703.829852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.829852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.964816 (E_RNA) where: Base-Base interactions energy: -497.116 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.416 local terms energy: -206.432520 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -677.393171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.393171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.821148 (E_RNA) where: Base-Base interactions energy: -486.380 where: short stacking energy: -199.449 Base-Backbone interact. energy: -2.495 local terms energy: -188.945938 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -51.729 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -636.247632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.247632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.808800 (E_RNA) where: Base-Base interactions energy: -454.567 where: short stacking energy: -180.180 Base-Backbone interact. energy: 2.498 local terms energy: -184.739409 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -36.492 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -603.335117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.335117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.259872 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -178.242 Base-Backbone interact. energy: -1.284 local terms energy: -185.925722 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -648.351331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.351331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.816520 (E_RNA) where: Base-Base interactions energy: -458.294 where: short stacking energy: -175.932 Base-Backbone interact. energy: 0.287 local terms energy: -190.809565 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -44.579 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -622.703336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.703336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.793390 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -187.450 Base-Backbone interact. energy: -1.463 local terms energy: -183.217785 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -597.826685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622657 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -166.887 Base-Backbone interact. energy: 1.641 local terms energy: -172.148022 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -38.892 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -767.535684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.535684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.387701 (E_RNA) where: Base-Base interactions energy: -533.089 where: short stacking energy: -244.196 Base-Backbone interact. energy: -0.233 local terms energy: -235.065769 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -69.067 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -733.171313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.171313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.288116 (E_RNA) where: Base-Base interactions energy: -529.443 where: short stacking energy: -219.346 Base-Backbone interact. energy: -1.927 local terms energy: -201.917812 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -57.010 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -735.395314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.395314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.833045 (E_RNA) where: Base-Base interactions energy: -514.890 where: short stacking energy: -222.161 Base-Backbone interact. energy: -0.675 local terms energy: -220.268381 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -723.530738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.530738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.336898 (E_RNA) where: Base-Base interactions energy: -505.348 where: short stacking energy: -216.695 Base-Backbone interact. energy: -0.741 local terms energy: -218.247875 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -63.665 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -677.170065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.170065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.812194 (E_RNA) where: Base-Base interactions energy: -473.904 where: short stacking energy: -199.906 Base-Backbone interact. energy: -0.695 local terms energy: -203.213485 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -52.610 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -652.191013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.313369 (E_RNA) where: Base-Base interactions energy: -467.430 where: short stacking energy: -183.355 Base-Backbone interact. energy: -0.513 local terms energy: -184.370243 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.614 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -624.613635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.613635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.113493 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -180.191 Base-Backbone interact. energy: -2.792 local terms energy: -177.845512 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.083 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -633.786488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.786488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.850799 (E_RNA) where: Base-Base interactions energy: -449.079 where: short stacking energy: -188.064 Base-Backbone interact. energy: -1.749 local terms energy: -184.022788 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -43.990 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -591.065442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117322 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.610 local terms energy: -180.454219 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -546.864001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172546 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.152 local terms energy: -143.141049 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.590 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -760.177803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.177803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.409041 (E_RNA) where: Base-Base interactions energy: -525.616 where: short stacking energy: -223.850 Base-Backbone interact. energy: -2.222 local terms energy: -232.570413 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -58.534 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -758.968164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.968164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.546690 (E_RNA) where: Base-Base interactions energy: -535.408 where: short stacking energy: -232.139 Base-Backbone interact. energy: -0.838 local terms energy: -223.300002 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -63.678 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -738.812241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.812241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.283749 (E_RNA) where: Base-Base interactions energy: -518.582 where: short stacking energy: -232.071 Base-Backbone interact. energy: -2.151 local terms energy: -218.550397 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -57.582 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -702.665942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.665942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.682268 (E_RNA) where: Base-Base interactions energy: -496.868 where: short stacking energy: -213.639 Base-Backbone interact. energy: 1.730 local terms energy: -208.544840 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -58.166 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -685.411948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.411948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.852935 (E_RNA) where: Base-Base interactions energy: -471.567 where: short stacking energy: -193.918 Base-Backbone interact. energy: -1.366 local terms energy: -212.919572 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -57.539 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -636.119291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.119291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.192544 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -174.719 Base-Backbone interact. energy: -1.699 local terms energy: -188.054861 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -632.528613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.528613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.889103 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -185.983 Base-Backbone interact. energy: -1.239 local terms energy: -182.724690 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -612.209512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.209512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.556469 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.823 local terms energy: -169.923431 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -39.084 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -575.150812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697777 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.641 local terms energy: -176.850427 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -43.378 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -551.351023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392369 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.820 local terms energy: -145.178387 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -39.573 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -757.627643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.627643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.008864 (E_RNA) where: Base-Base interactions energy: -536.493 where: short stacking energy: -229.543 Base-Backbone interact. energy: -1.511 local terms energy: -220.004315 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -57.767 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -737.935832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.935832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.071052 (E_RNA) where: Base-Base interactions energy: -537.269 where: short stacking energy: -211.176 Base-Backbone interact. energy: -1.696 local terms energy: -199.106036 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -52.649 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -721.562184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.562184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.096918 (E_RNA) where: Base-Base interactions energy: -497.288 where: short stacking energy: -228.773 Base-Backbone interact. energy: -0.701 local terms energy: -224.107802 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -65.655 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -706.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.915020 (E_RNA) where: Base-Base interactions energy: -499.092 where: short stacking energy: -216.104 Base-Backbone interact. energy: 0.067 local terms energy: -207.890227 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -55.026 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -681.139418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.139418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.539782 (E_RNA) where: Base-Base interactions energy: -483.084 where: short stacking energy: -204.163 Base-Backbone interact. energy: -0.066 local terms energy: -198.389495 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.052 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -653.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.426976 (E_RNA) where: Base-Base interactions energy: -464.267 where: short stacking energy: -198.598 Base-Backbone interact. energy: 0.468 local terms energy: -190.628142 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -45.346 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -655.732559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.732559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.924550 (E_RNA) where: Base-Base interactions energy: -468.032 where: short stacking energy: -189.047 Base-Backbone interact. energy: 0.036 local terms energy: -187.928282 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -605.802216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.919264 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.553 local terms energy: -171.528104 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -35.779 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -612.183681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.183681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.178743 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -177.817 Base-Backbone interact. energy: -1.509 local terms energy: -168.260974 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -38.848 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -586.280527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586804 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -179.239 Base-Backbone interact. energy: -1.253 local terms energy: -175.197022 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -757.579528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.579528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.954692 (E_RNA) where: Base-Base interactions energy: -542.588 where: short stacking energy: -224.291 Base-Backbone interact. energy: -1.386 local terms energy: -214.980549 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -60.408 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -760.043368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.557895 (E_RNA) where: Base-Base interactions energy: -534.303 where: short stacking energy: -236.552 Base-Backbone interact. energy: -0.847 local terms energy: -225.407471 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -62.911 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: 118 Temperature: 1.000000 Total energy: -736.826115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.826115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.113337 (E_RNA) where: Base-Base interactions energy: -505.276 where: short stacking energy: -225.572 Base-Backbone interact. energy: -0.055 local terms energy: -231.782776 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -66.505 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -722.858604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.858604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.573831 (E_RNA) where: Base-Base interactions energy: -508.850 where: short stacking energy: -213.151 Base-Backbone interact. energy: -0.378 local terms energy: -214.345214 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -64.090 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -672.121968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.121968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.381252 (E_RNA) where: Base-Base interactions energy: -476.535 where: short stacking energy: -205.138 Base-Backbone interact. energy: -0.759 local terms energy: -195.087986 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -56.838 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -646.485960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.485960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.837981 (E_RNA) where: Base-Base interactions energy: -481.996 where: short stacking energy: -211.678 Base-Backbone interact. energy: -0.189 local terms energy: -164.653202 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.201 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -645.668983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.668983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.127528 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -197.345 Base-Backbone interact. energy: 0.085 local terms energy: -194.110695 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -55.165 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -613.003218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164920 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.244 local terms energy: -175.577316 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -602.062738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275495 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.340 local terms energy: -183.584020 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -602.711123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.294954 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -175.216 Base-Backbone interact. energy: -1.021 local terms energy: -189.013282 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -756.163929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.163929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.200328 (E_RNA) where: Base-Base interactions energy: -540.039 where: short stacking energy: -222.109 Base-Backbone interact. energy: -1.480 local terms energy: -215.681105 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -57.742 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -731.269355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.269355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.543758 (E_RNA) where: Base-Base interactions energy: -514.101 where: short stacking energy: -225.845 Base-Backbone interact. energy: -0.974 local terms energy: -216.468564 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -61.023 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -735.389494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.389494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.679351 (E_RNA) where: Base-Base interactions energy: -518.442 where: short stacking energy: -226.040 Base-Backbone interact. energy: -1.248 local terms energy: -215.989846 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -724.542412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.542412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.827667 (E_RNA) where: Base-Base interactions energy: -505.255 where: short stacking energy: -198.787 Base-Backbone interact. energy: -0.351 local terms energy: -219.222132 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -56.065 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -661.579301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.579301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.727219 (E_RNA) where: Base-Base interactions energy: -460.392 where: short stacking energy: -198.141 Base-Backbone interact. energy: -0.615 local terms energy: -200.720468 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -651.110829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.110829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.699558 (E_RNA) where: Base-Base interactions energy: -472.707 where: short stacking energy: -197.869 Base-Backbone interact. energy: -0.465 local terms energy: -178.526814 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -53.124 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -659.422595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.422595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.771618 (E_RNA) where: Base-Base interactions energy: -480.825 where: short stacking energy: -191.113 Base-Backbone interact. energy: -0.811 local terms energy: -178.135372 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -52.312 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -593.576213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.576213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928603 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -173.362 Base-Backbone interact. energy: -1.229 local terms energy: -174.426761 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -39.515 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -619.959088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.959088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.350437 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -176.513 Base-Backbone interact. energy: -2.287 local terms energy: -173.508373 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -44.543 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -581.441872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706326 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.369 local terms energy: -178.907008 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -752.075830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.075830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.512094 (E_RNA) where: Base-Base interactions energy: -523.466 where: short stacking energy: -232.994 Base-Backbone interact. energy: 0.125 local terms energy: -229.171480 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -67.115 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -747.903087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.903087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.816866 (E_RNA) where: Base-Base interactions energy: -534.665 where: short stacking energy: -225.957 Base-Backbone interact. energy: 1.461 local terms energy: -215.613008 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.914 (S_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: 120 Temperature: 1.000000 Total energy: -722.385804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.385804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.578785 (E_RNA) where: Base-Base interactions energy: -510.907 where: short stacking energy: -217.112 Base-Backbone interact. energy: -2.509 local terms energy: -209.162678 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -58.456 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -702.938646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.938646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.079992 (E_RNA) where: Base-Base interactions energy: -503.503 where: short stacking energy: -210.442 Base-Backbone interact. energy: -1.431 local terms energy: -199.145833 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -670.400362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.400362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.760112 (E_RNA) where: Base-Base interactions energy: -469.654 where: short stacking energy: -189.745 Base-Backbone interact. energy: -2.147 local terms energy: -198.959415 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -46.912 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -654.002805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.002805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.828731 (E_RNA) where: Base-Base interactions energy: -454.166 where: short stacking energy: -184.914 Base-Backbone interact. energy: -0.276 local terms energy: -200.386992 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -55.241 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -640.219864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.219864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.827185 (E_RNA) where: Base-Base interactions energy: -455.099 where: short stacking energy: -184.576 Base-Backbone interact. energy: -1.128 local terms energy: -184.599941 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.296 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -593.887729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.887729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665875 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -181.723 Base-Backbone interact. energy: -0.212 local terms energy: -181.859995 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -42.992 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -603.568186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.269247 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -174.804 Base-Backbone interact. energy: -1.518 local terms energy: -164.618255 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -39.105 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -569.401695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000840 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.354 local terms energy: -175.289501 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -45.040 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -771.117729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.117729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.453838 (E_RNA) where: Base-Base interactions energy: -559.140 where: short stacking energy: -234.829 Base-Backbone interact. energy: -0.398 local terms energy: -212.915907 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -757.289666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.289666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.036091 (E_RNA) where: Base-Base interactions energy: -532.043 where: short stacking energy: -227.144 Base-Backbone interact. energy: -2.185 local terms energy: -224.808370 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -731.797484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.797484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.383902 (E_RNA) where: Base-Base interactions energy: -515.297 where: short stacking energy: -211.507 Base-Backbone interact. energy: -2.450 local terms energy: -214.636853 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -58.524 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -701.194846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.194846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.536116 (E_RNA) where: Base-Base interactions energy: -494.234 where: short stacking energy: -203.188 Base-Backbone interact. energy: -1.948 local terms energy: -205.354514 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -55.395 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -649.520624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.520624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052885 (E_RNA) where: Base-Base interactions energy: -455.620 where: short stacking energy: -182.043 Base-Backbone interact. energy: -1.146 local terms energy: -193.287555 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -47.420 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -663.027087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.027087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.671763 (E_RNA) where: Base-Base interactions energy: -458.969 where: short stacking energy: -189.845 Base-Backbone interact. energy: -0.221 local terms energy: -204.481771 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -49.379 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -643.642936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.642936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.991763 (E_RNA) where: Base-Base interactions energy: -449.692 where: short stacking energy: -195.987 Base-Backbone interact. energy: 2.897 local terms energy: -197.196568 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -50.877 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -617.869724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.869724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.284978 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.895 local terms energy: -175.537791 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -42.522 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -585.114712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464218 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.844 local terms energy: -163.906637 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -569.000422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.000422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209160 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.865 local terms energy: -168.407466 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -750.920231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.920231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.971200 (E_RNA) where: Base-Base interactions energy: -527.310 where: short stacking energy: -219.999 Base-Backbone interact. energy: -1.218 local terms energy: -222.443867 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -760.083533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.083533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.065231 (E_RNA) where: Base-Base interactions energy: -539.313 where: short stacking energy: -224.067 Base-Backbone interact. energy: -1.464 local terms energy: -221.288424 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -737.580226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.580226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.776315 (E_RNA) where: Base-Base interactions energy: -523.234 where: short stacking energy: -217.943 Base-Backbone interact. energy: -1.564 local terms energy: -212.978651 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -62.027 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -724.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.150937 (E_RNA) where: Base-Base interactions energy: -521.229 where: short stacking energy: -216.658 Base-Backbone interact. energy: -2.439 local terms energy: -202.482982 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -664.954148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.954148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.451557 (E_RNA) where: Base-Base interactions energy: -470.675 where: short stacking energy: -192.661 Base-Backbone interact. energy: -2.048 local terms energy: -192.728543 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.487 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: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -655.319947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.319947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.918286 (E_RNA) where: Base-Base interactions energy: -465.590 where: short stacking energy: -200.059 Base-Backbone interact. energy: -0.062 local terms energy: -191.266292 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -635.573092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.327096 (E_RNA) where: Base-Base interactions energy: -459.950 where: short stacking energy: -194.297 Base-Backbone interact. energy: -1.107 local terms energy: -175.269764 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.697 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -635.106609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.106609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.801347 (E_RNA) where: Base-Base interactions energy: -449.154 where: short stacking energy: -193.734 Base-Backbone interact. energy: -1.245 local terms energy: -185.402727 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.141 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -586.876601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.876601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538815 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -161.253 Base-Backbone interact. energy: -1.391 local terms energy: -167.213206 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -40.387 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -580.277933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227802 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.483 local terms energy: -177.715556 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -31.005 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -779.543705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.543705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.855415 (E_RNA) where: Base-Base interactions energy: -554.341 where: short stacking energy: -232.837 Base-Backbone interact. energy: -0.907 local terms energy: -224.606546 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -63.040 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -746.415591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.415591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.635105 (E_RNA) where: Base-Base interactions energy: -545.801 where: short stacking energy: -207.921 Base-Backbone interact. energy: 0.023 local terms energy: -201.857428 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -56.026 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -736.064792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.064792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.745310 (E_RNA) where: Base-Base interactions energy: -506.693 where: short stacking energy: -222.687 Base-Backbone interact. energy: 0.174 local terms energy: -230.226285 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -64.642 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -742.218975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.218975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.548521 (E_RNA) where: Base-Base interactions energy: -527.006 where: short stacking energy: -211.480 Base-Backbone interact. energy: -1.145 local terms energy: -214.398058 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -654.756452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.756452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.205155 (E_RNA) where: Base-Base interactions energy: -450.622 where: short stacking energy: -194.355 Base-Backbone interact. energy: -0.822 local terms energy: -203.761925 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -53.922 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -680.566980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.566980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.040306 (E_RNA) where: Base-Base interactions energy: -472.944 where: short stacking energy: -199.321 Base-Backbone interact. energy: -3.041 local terms energy: -205.055421 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -60.615 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: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -653.075061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.075061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.533762 (E_RNA) where: Base-Base interactions energy: -459.799 where: short stacking energy: -196.152 Base-Backbone interact. energy: 1.128 local terms energy: -194.863278 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.005 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: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -604.082420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.082420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321859 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -181.447 Base-Backbone interact. energy: -1.768 local terms energy: -170.551903 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -587.416611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859312 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -168.651 Base-Backbone interact. energy: -2.345 local terms energy: -174.985660 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -36.762 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -583.863346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926468 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.050 local terms energy: -156.904764 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -40.245 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -768.664324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.664324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.017907 (E_RNA) where: Base-Base interactions energy: -546.843 where: short stacking energy: -230.434 Base-Backbone interact. energy: -0.912 local terms energy: -221.262497 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -62.209 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -750.160602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.160602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.679178 (E_RNA) where: Base-Base interactions energy: -535.986 where: short stacking energy: -216.864 Base-Backbone interact. energy: -0.713 local terms energy: -214.980032 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -57.815 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -743.108366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.108366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.167460 (E_RNA) where: Base-Base interactions energy: -528.885 where: short stacking energy: -227.030 Base-Backbone interact. energy: -2.153 local terms energy: -212.130281 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -699.536602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.536602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.612409 (E_RNA) where: Base-Base interactions energy: -483.098 where: short stacking energy: -205.354 Base-Backbone interact. energy: -0.648 local terms energy: -215.866526 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -51.677 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: 124 Temperature: 1.100000 Total energy: -694.495186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.044396 (E_RNA) where: Base-Base interactions energy: -478.896 where: short stacking energy: -199.249 Base-Backbone interact. energy: -1.461 local terms energy: -214.687361 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -54.713 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: 124 Temperature: 1.150000 Total energy: -630.962084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.962084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.456441 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -179.438 Base-Backbone interact. energy: -1.323 local terms energy: -189.392626 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -641.809625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.080059 (E_RNA) where: Base-Base interactions energy: -451.618 where: short stacking energy: -188.488 Base-Backbone interact. energy: -0.083 local terms energy: -190.378395 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -44.585 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -620.065785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.065785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.419865 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -178.336 Base-Backbone interact. energy: -0.010 local terms energy: -188.633211 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -41.807 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -597.299199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.020408 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.417 local terms energy: -180.164563 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -47.185 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -553.373385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.121100 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.109 local terms energy: -161.296118 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -768.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.399006 (E_RNA) where: Base-Base interactions energy: -543.714 where: short stacking energy: -228.406 Base-Backbone interact. energy: 0.193 local terms energy: -224.877317 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -63.789 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -748.466563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.466563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.517969 (E_RNA) where: Base-Base interactions energy: -522.817 where: short stacking energy: -223.897 Base-Backbone interact. energy: -1.335 local terms energy: -224.366313 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -738.175072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.175072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.333049 (E_RNA) where: Base-Base interactions energy: -510.371 where: short stacking energy: -227.347 Base-Backbone interact. energy: -2.026 local terms energy: -225.935950 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -57.817 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: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -701.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.110415 (E_RNA) where: Base-Base interactions energy: -488.924 where: short stacking energy: -194.631 Base-Backbone interact. energy: -1.352 local terms energy: -211.834662 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -55.729 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: 125 Temperature: 1.100000 Total energy: -704.144923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.144923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.413921 (E_RNA) where: Base-Base interactions energy: -482.335 where: short stacking energy: -218.421 Base-Backbone interact. energy: -0.559 local terms energy: -221.520443 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -64.095 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: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -657.576396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.576396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.244283 (E_RNA) where: Base-Base interactions energy: -455.581 where: short stacking energy: -189.144 Base-Backbone interact. energy: -1.751 local terms energy: -200.911579 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -45.842 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -606.763005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.949944 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -173.659 Base-Backbone interact. energy: 1.463 local terms energy: -182.120182 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -604.556690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292666 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.062 local terms energy: -170.149483 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -37.416 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -609.286510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.286510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072734 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -168.697 Base-Backbone interact. energy: -1.440 local terms energy: -180.509580 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -47.241 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -571.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208086 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -158.664 Base-Backbone interact. energy: 0.223 local terms energy: -173.912940 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -768.325118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.325118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.654492 (E_RNA) where: Base-Base interactions energy: -544.339 where: short stacking energy: -227.890 Base-Backbone interact. energy: -0.784 local terms energy: -223.532067 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -64.017 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -751.857702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.075488 (E_RNA) where: Base-Base interactions energy: -535.846 where: short stacking energy: -228.097 Base-Backbone interact. energy: -1.290 local terms energy: -214.940213 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -62.694 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -739.920090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.920090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.032652 (E_RNA) where: Base-Base interactions energy: -510.007 where: short stacking energy: -224.264 Base-Backbone interact. energy: -0.654 local terms energy: -230.371386 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -62.815 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -695.582423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.582423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.762078 (E_RNA) where: Base-Base interactions energy: -475.662 where: short stacking energy: -204.732 Base-Backbone interact. energy: 2.050 local terms energy: -222.150105 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -53.668 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -703.720564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.720564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.534601 (E_RNA) where: Base-Base interactions energy: -487.697 where: short stacking energy: -222.298 Base-Backbone interact. energy: -1.240 local terms energy: -215.597531 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -61.959 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -655.825376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.825376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.610335 (E_RNA) where: Base-Base interactions energy: -465.097 where: short stacking energy: -196.477 Base-Backbone interact. energy: -2.007 local terms energy: -189.506878 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -56.107 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -637.059212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.059212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.744091 (E_RNA) where: Base-Base interactions energy: -469.265 where: short stacking energy: -199.213 Base-Backbone interact. energy: -0.622 local terms energy: -167.857194 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -44.707 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -597.978398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768667 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -160.240 Base-Backbone interact. energy: 2.352 local terms energy: -185.283711 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -590.697681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766233 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.044 local terms energy: -167.926200 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -40.777 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -603.360181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923064 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -161.693 Base-Backbone interact. energy: -1.580 local terms energy: -186.063140 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -774.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.569418 (E_RNA) where: Base-Base interactions energy: -551.137 where: short stacking energy: -228.376 Base-Backbone interact. energy: -0.740 local terms energy: -222.692857 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -60.329 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -750.950568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.950568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.000338 (E_RNA) where: Base-Base interactions energy: -532.628 where: short stacking energy: -228.093 Base-Backbone interact. energy: -0.806 local terms energy: -218.566068 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -55.553 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -752.543354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.543354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.732336 (E_RNA) where: Base-Base interactions energy: -525.159 where: short stacking energy: -228.645 Base-Backbone interact. energy: 0.553 local terms energy: -229.126697 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -61.343 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -708.637414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.637414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.735472 (E_RNA) where: Base-Base interactions energy: -508.498 where: short stacking energy: -209.079 Base-Backbone interact. energy: -0.275 local terms energy: -200.963094 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -51.029 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -686.732111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.732111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.398025 (E_RNA) where: Base-Base interactions energy: -475.430 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.028 local terms energy: -211.939955 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.101 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -654.073894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.073894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.687065 (E_RNA) where: Base-Base interactions energy: -460.165 where: short stacking energy: -175.882 Base-Backbone interact. energy: -2.627 local terms energy: -191.895610 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -608.617730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.617730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453069 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -196.824 Base-Backbone interact. energy: -1.935 local terms energy: -177.064873 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -42.573 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -618.428922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.428922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871018 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -171.751 Base-Backbone interact. energy: -1.764 local terms energy: -174.463566 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -43.377 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -592.447995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857713 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -163.313 Base-Backbone interact. energy: 1.814 local terms energy: -177.018745 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -40.171 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -612.873242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.873242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.417321 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.832 local terms energy: -183.877304 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -47.356 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -773.529018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.529018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.881954 (E_RNA) where: Base-Base interactions energy: -547.221 where: short stacking energy: -232.709 Base-Backbone interact. energy: -0.106 local terms energy: -226.554996 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -55.848 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -740.222990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.222990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.543366 (E_RNA) where: Base-Base interactions energy: -519.008 where: short stacking energy: -219.788 Base-Backbone interact. energy: -3.252 local terms energy: -218.282969 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -732.589586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.589586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.009519 (E_RNA) where: Base-Base interactions energy: -528.121 where: short stacking energy: -226.226 Base-Backbone interact. energy: -1.062 local terms energy: -204.826693 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 1.420 (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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -718.444127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.444127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.062392 (E_RNA) where: Base-Base interactions energy: -503.300 where: short stacking energy: -220.858 Base-Backbone interact. energy: 1.045 local terms energy: -216.807088 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -64.192 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -713.614563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.614563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.967911 (E_RNA) where: Base-Base interactions energy: -513.142 where: short stacking energy: -200.460 Base-Backbone interact. energy: -0.127 local terms energy: -200.699042 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -52.843 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -674.404319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.404319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.077813 (E_RNA) where: Base-Base interactions energy: -480.940 where: short stacking energy: -216.336 Base-Backbone interact. energy: -2.149 local terms energy: -191.989641 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.101 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: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -645.712351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.712351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.532953 (E_RNA) where: Base-Base interactions energy: -458.009 where: short stacking energy: -191.132 Base-Backbone interact. energy: 0.863 local terms energy: -189.386859 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -613.441491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.441491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.430869 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.300 local terms energy: -188.857266 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -46.093 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -622.243835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.243835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.518884 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -191.069 Base-Backbone interact. energy: -1.408 local terms energy: -179.261764 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -561.006534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.006534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.621630 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -152.752 Base-Backbone interact. energy: -2.487 local terms energy: -156.802785 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -772.727358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.727358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.022162 (E_RNA) where: Base-Base interactions energy: -551.294 where: short stacking energy: -227.675 Base-Backbone interact. energy: -1.014 local terms energy: -220.714060 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -61.070 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -753.344409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.344409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.815016 (E_RNA) where: Base-Base interactions energy: -543.818 where: short stacking energy: -229.604 Base-Backbone interact. energy: -1.006 local terms energy: -208.991334 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -63.377 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -745.760227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.760227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.104564 (E_RNA) where: Base-Base interactions energy: -518.599 where: short stacking energy: -204.236 Base-Backbone interact. energy: -2.249 local terms energy: -225.257198 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -60.835 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -724.107077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.107077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.428217 (E_RNA) where: Base-Base interactions energy: -520.423 where: short stacking energy: -209.774 Base-Backbone interact. energy: 0.012 local terms energy: -204.017276 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -54.041 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -704.671538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.671538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.998766 (E_RNA) where: Base-Base interactions energy: -493.101 where: short stacking energy: -205.980 Base-Backbone interact. energy: -1.247 local terms energy: -210.650406 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -57.706 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: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -661.033538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.033538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.324167 (E_RNA) where: Base-Base interactions energy: -467.771 where: short stacking energy: -201.677 Base-Backbone interact. energy: -1.914 local terms energy: -191.638891 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -50.547 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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -644.054460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.054460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.282334 (E_RNA) where: Base-Base interactions energy: -461.371 where: short stacking energy: -192.464 Base-Backbone interact. energy: -0.380 local terms energy: -182.531022 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -50.364 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -640.593926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.593926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.541925 (E_RNA) where: Base-Base interactions energy: -454.504 where: short stacking energy: -180.848 Base-Backbone interact. energy: 0.430 local terms energy: -187.467944 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -602.445496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.445496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145947 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -182.987 Base-Backbone interact. energy: 3.239 local terms energy: -158.628930 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -42.369 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -572.398533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603312 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -161.856 Base-Backbone interact. energy: -1.553 local terms energy: -161.506477 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -773.521366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.521366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.507525 (E_RNA) where: Base-Base interactions energy: -554.451 where: short stacking energy: -230.581 Base-Backbone interact. energy: -0.402 local terms energy: -219.655349 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -65.047 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -744.271646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.271646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.496556 (E_RNA) where: Base-Base interactions energy: -522.935 where: short stacking energy: -215.177 Base-Backbone interact. energy: -3.958 local terms energy: -217.604148 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -59.415 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -743.047807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.047807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.312581 (E_RNA) where: Base-Base interactions energy: -517.243 where: short stacking energy: -213.137 Base-Backbone interact. energy: 0.762 local terms energy: -226.831213 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -719.972446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.972446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.445886 (E_RNA) where: Base-Base interactions energy: -505.804 where: short stacking energy: -208.596 Base-Backbone interact. energy: -1.370 local terms energy: -213.272073 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -720.503591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.503591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.672858 (E_RNA) where: Base-Base interactions energy: -515.442 where: short stacking energy: -204.275 Base-Backbone interact. energy: -0.836 local terms energy: -205.394433 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -665.704592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.704592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.932210 (E_RNA) where: Base-Base interactions energy: -479.452 where: short stacking energy: -193.905 Base-Backbone interact. energy: -1.355 local terms energy: -185.125451 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -650.283459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.283459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.230129 (E_RNA) where: Base-Base interactions energy: -464.417 where: short stacking energy: -197.831 Base-Backbone interact. energy: 1.186 local terms energy: -187.998793 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -53.606 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -617.148138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.148138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485723 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -180.674 Base-Backbone interact. energy: -0.265 local terms energy: -184.027094 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -600.221572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334607 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -167.800 Base-Backbone interact. energy: -1.312 local terms energy: -168.017520 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -41.030 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -579.560668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.560668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096452 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -161.518 Base-Backbone interact. energy: -1.053 local terms energy: -183.967237 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -41.323 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -767.787237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.787237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.277805 (E_RNA) where: Base-Base interactions energy: -538.671 where: short stacking energy: -221.477 Base-Backbone interact. energy: -1.694 local terms energy: -228.912797 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -61.383 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -761.186459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.186459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.645192 (E_RNA) where: Base-Base interactions energy: -534.517 where: short stacking energy: -231.734 Base-Backbone interact. energy: -0.515 local terms energy: -226.612979 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -66.554 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -742.087864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.087864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.354780 (E_RNA) where: Base-Base interactions energy: -516.187 where: short stacking energy: -221.604 Base-Backbone interact. energy: -0.137 local terms energy: -226.030852 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -62.378 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -717.001143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.001143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.004825 (E_RNA) where: Base-Base interactions energy: -505.566 where: short stacking energy: -201.922 Base-Backbone interact. energy: -2.436 local terms energy: -210.002664 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -60.378 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -710.119844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.119844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.743797 (E_RNA) where: Base-Base interactions energy: -510.848 where: short stacking energy: -208.018 Base-Backbone interact. energy: -0.514 local terms energy: -199.381939 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -53.955 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -674.528074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.528074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.094089 (E_RNA) where: Base-Base interactions energy: -465.480 where: short stacking energy: -195.715 Base-Backbone interact. energy: -1.645 local terms energy: -209.969520 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -644.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.862436 (E_RNA) where: Base-Base interactions energy: -462.370 where: short stacking energy: -202.397 Base-Backbone interact. energy: -0.681 local terms energy: -181.811582 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -623.883120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.883120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.320165 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -190.505 Base-Backbone interact. energy: -0.387 local terms energy: -183.206349 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -52.359 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: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -601.349908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437820 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -172.278 Base-Backbone interact. energy: 1.753 local terms energy: -176.480048 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -41.165 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -586.574428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.574428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840830 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -156.135 Base-Backbone interact. energy: 0.321 local terms energy: -172.684475 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -43.286 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -787.571017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.571017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.681375 (E_RNA) where: Base-Base interactions energy: -564.135 where: short stacking energy: -230.797 Base-Backbone interact. energy: -1.201 local terms energy: -222.345896 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -62.830 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -752.846987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.846987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.483943 (E_RNA) where: Base-Base interactions energy: -530.951 where: short stacking energy: -230.147 Base-Backbone interact. energy: -0.796 local terms energy: -222.736858 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -741.672351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.672351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.423914 (E_RNA) where: Base-Base interactions energy: -522.101 where: short stacking energy: -210.684 Base-Backbone interact. energy: -1.706 local terms energy: -218.617095 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -710.197640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.197640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.798524 (E_RNA) where: Base-Base interactions energy: -491.044 where: short stacking energy: -205.058 Base-Backbone interact. energy: -0.701 local terms energy: -219.053205 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -60.448 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -716.765666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.765666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.443551 (E_RNA) where: Base-Base interactions energy: -510.645 where: short stacking energy: -217.882 Base-Backbone interact. energy: 2.547 local terms energy: -209.345458 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -55.054 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -659.754594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.754594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.187679 (E_RNA) where: Base-Base interactions energy: -473.318 where: short stacking energy: -189.355 Base-Backbone interact. energy: -1.429 local terms energy: -185.440902 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.037 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -637.724341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.724341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.090293 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -198.359 Base-Backbone interact. energy: -1.874 local terms energy: -192.651388 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -626.723040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.723040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.170770 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.143 local terms energy: -191.765953 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -41.938 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: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -627.358639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.358639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.119163 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -187.747 Base-Backbone interact. energy: 0.204 local terms energy: -189.165908 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -628.058218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.058218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.389737 (E_RNA) where: Base-Base interactions energy: -468.177 where: short stacking energy: -192.180 Base-Backbone interact. energy: -0.845 local terms energy: -159.367018 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -43.223 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -772.803399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.803399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.113651 (E_RNA) where: Base-Base interactions energy: -545.939 where: short stacking energy: -230.827 Base-Backbone interact. energy: -1.264 local terms energy: -225.910382 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -59.867 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -742.278201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.278201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.771031 (E_RNA) where: Base-Base interactions energy: -517.486 where: short stacking energy: -216.644 Base-Backbone interact. energy: -1.404 local terms energy: -223.880834 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -55.867 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -737.984704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.984704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.665529 (E_RNA) where: Base-Base interactions energy: -522.429 where: short stacking energy: -218.292 Base-Backbone interact. energy: -1.342 local terms energy: -215.895391 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -718.362753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.362753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.715977 (E_RNA) where: Base-Base interactions energy: -497.803 where: short stacking energy: -210.813 Base-Backbone interact. energy: 1.039 local terms energy: -222.951609 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -55.507 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -696.911825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.911825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.165777 (E_RNA) where: Base-Base interactions energy: -493.257 where: short stacking energy: -207.497 Base-Backbone interact. energy: 1.057 local terms energy: -204.966023 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -53.975 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -670.299015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.299015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.581594 (E_RNA) where: Base-Base interactions energy: -493.288 where: short stacking energy: -199.551 Base-Backbone interact. energy: 1.248 local terms energy: -178.541764 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -650.652540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.652540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.174608 (E_RNA) where: Base-Base interactions energy: -466.094 where: short stacking energy: -198.041 Base-Backbone interact. energy: -1.603 local terms energy: -184.477761 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -54.902 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -631.899791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.449180 (E_RNA) where: Base-Base interactions energy: -456.226 where: short stacking energy: -191.126 Base-Backbone interact. energy: -0.683 local terms energy: -176.541037 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -631.494180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.494180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.898397 (E_RNA) where: Base-Base interactions energy: -450.815 where: short stacking energy: -185.090 Base-Backbone interact. energy: -2.069 local terms energy: -179.013704 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -45.913 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -605.847090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.847090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975313 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.180 local terms energy: -162.849100 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -755.169972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.169972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.804081 (E_RNA) where: Base-Base interactions energy: -524.211 where: short stacking energy: -216.641 Base-Backbone interact. energy: -1.370 local terms energy: -230.222382 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -63.248 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -757.288910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.288910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.873940 (E_RNA) where: Base-Base interactions energy: -542.247 where: short stacking energy: -218.802 Base-Backbone interact. energy: -1.122 local terms energy: -214.504775 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -61.224 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -733.316156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.316156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.104939 (E_RNA) where: Base-Base interactions energy: -519.038 where: short stacking energy: -213.456 Base-Backbone interact. energy: -2.946 local terms energy: -212.121432 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -722.494183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.494183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.703851 (E_RNA) where: Base-Base interactions energy: -535.935 where: short stacking energy: -212.358 Base-Backbone interact. energy: -0.810 local terms energy: -187.958877 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -698.550632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.550632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.909085 (E_RNA) where: Base-Base interactions energy: -489.553 where: short stacking energy: -191.494 Base-Backbone interact. energy: -0.929 local terms energy: -208.426752 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -52.434 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -689.485521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.485521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.634981 (E_RNA) where: Base-Base interactions energy: -485.933 where: short stacking energy: -194.407 Base-Backbone interact. energy: -1.752 local terms energy: -201.950167 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -51.370 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: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -652.578723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.578723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.780922 (E_RNA) where: Base-Base interactions energy: -467.785 where: short stacking energy: -191.327 Base-Backbone interact. energy: -0.088 local terms energy: -186.907855 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -604.902132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.645825 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -189.485 Base-Backbone interact. energy: -0.492 local terms energy: -171.946077 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -39.297 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -631.374088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.374088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.325979 (E_RNA) where: Base-Base interactions energy: -453.317 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.522 local terms energy: -180.487453 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -622.615172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.615172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.274679 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -181.991 Base-Backbone interact. energy: 0.153 local terms energy: -192.601268 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -745.263520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.263520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.789868 (E_RNA) where: Base-Base interactions energy: -524.969 where: short stacking energy: -220.761 Base-Backbone interact. energy: -1.138 local terms energy: -219.682961 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -58.561 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -756.194104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.194104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.486710 (E_RNA) where: Base-Base interactions energy: -525.218 where: short stacking energy: -229.410 Base-Backbone interact. energy: -1.104 local terms energy: -230.165346 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -64.755 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -732.666251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.926730 (E_RNA) where: Base-Base interactions energy: -515.662 where: short stacking energy: -217.673 Base-Backbone interact. energy: 0.164 local terms energy: -218.428540 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -61.013 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -721.476156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.476156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.925904 (E_RNA) where: Base-Base interactions energy: -520.902 where: short stacking energy: -186.729 Base-Backbone interact. energy: 2.051 local terms energy: -203.075529 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -48.720 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -680.181994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.181994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.229266 (E_RNA) where: Base-Base interactions energy: -481.852 where: short stacking energy: -186.390 Base-Backbone interact. energy: -1.575 local terms energy: -198.802924 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -712.308727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.308727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.839130 (E_RNA) where: Base-Base interactions energy: -497.949 where: short stacking energy: -211.719 Base-Backbone interact. energy: 0.118 local terms energy: -215.007511 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -60.671 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -639.262965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.262965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.461051 (E_RNA) where: Base-Base interactions energy: -454.068 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.900 local terms energy: -187.493089 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -641.744798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.744798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.153007 (E_RNA) where: Base-Base interactions energy: -461.151 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.515 local terms energy: -183.487794 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -593.233753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722982 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -171.552 Base-Backbone interact. energy: -1.172 local terms energy: -168.877256 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -587.217170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425160 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.922 local terms energy: -160.699914 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -55.162 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -741.000158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.000158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.320098 (E_RNA) where: Base-Base interactions energy: -507.030 where: short stacking energy: -203.029 Base-Backbone interact. energy: -1.840 local terms energy: -232.450293 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -54.944 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -736.814613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.814613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.876020 (E_RNA) where: Base-Base interactions energy: -528.062 where: short stacking energy: -209.619 Base-Backbone interact. energy: -0.328 local terms energy: -208.485846 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -61.405 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -739.397422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.397422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.945869 (E_RNA) where: Base-Base interactions energy: -528.023 where: short stacking energy: -226.524 Base-Backbone interact. energy: -0.328 local terms energy: -211.595362 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -58.418 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -688.781799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.781799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.551844 (E_RNA) where: Base-Base interactions energy: -502.305 where: short stacking energy: -209.447 Base-Backbone interact. energy: -0.920 local terms energy: -186.326816 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.061 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -685.900040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.380531 (E_RNA) where: Base-Base interactions energy: -494.067 where: short stacking energy: -196.437 Base-Backbone interact. energy: -1.934 local terms energy: -190.380046 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -52.983 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -663.447025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.447025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.919685 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -199.246 Base-Backbone interact. energy: -1.652 local terms energy: -189.575023 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -48.125 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -659.631009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.631009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.812385 (E_RNA) where: Base-Base interactions energy: -480.923 where: short stacking energy: -191.144 Base-Backbone interact. energy: -1.058 local terms energy: -177.830876 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.439 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -619.889143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.149278 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -172.052 Base-Backbone interact. energy: 1.031 local terms energy: -170.402013 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -582.349877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.669849 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.620 local terms energy: -175.651525 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.320 (S_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: 136 Temperature: 1.350000 Total energy: -546.222513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.222513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.284319 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -160.099 Base-Backbone interact. energy: -1.178 local terms energy: -163.208676 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -37.140 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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -753.653340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.653340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.695832 (E_RNA) where: Base-Base interactions energy: -526.304 where: short stacking energy: -204.682 Base-Backbone interact. energy: -2.170 local terms energy: -225.221657 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -743.987646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.987646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.433688 (E_RNA) where: Base-Base interactions energy: -524.799 where: short stacking energy: -237.100 Base-Backbone interact. energy: -0.937 local terms energy: -218.697711 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -64.976 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -731.578753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.578753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.378608 (E_RNA) where: Base-Base interactions energy: -514.435 where: short stacking energy: -218.205 Base-Backbone interact. energy: -2.901 local terms energy: -215.043125 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -54.487 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -729.075495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.075495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.960301 (E_RNA) where: Base-Base interactions energy: -518.004 where: short stacking energy: -200.005 Base-Backbone interact. energy: -0.541 local terms energy: -211.414794 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -54.203 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -697.502174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.502174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.884584 (E_RNA) where: Base-Base interactions energy: -492.258 where: short stacking energy: -200.214 Base-Backbone interact. energy: -1.730 local terms energy: -203.897042 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -53.917 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -652.754171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.754171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.117901 (E_RNA) where: Base-Base interactions energy: -464.197 where: short stacking energy: -176.472 Base-Backbone interact. energy: -0.277 local terms energy: -188.644272 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.309 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -638.322406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.322406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.318718 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -187.404 Base-Backbone interact. energy: -1.403 local terms energy: -192.200746 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.996 (S_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: 137 Temperature: 1.250000 Total energy: -616.638517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.638517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.023739 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -185.037 Base-Backbone interact. energy: -0.937 local terms energy: -191.210195 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 3.385 (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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -592.557008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954215 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -178.315 Base-Backbone interact. energy: -3.378 local terms energy: -174.129239 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -48.044 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -561.717422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994554 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -156.296 Base-Backbone interact. energy: -1.389 local terms energy: -157.650403 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.438 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -751.688755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.688755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.761931 (E_RNA) where: Base-Base interactions energy: -535.299 where: short stacking energy: -217.592 Base-Backbone interact. energy: -2.076 local terms energy: -215.386610 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -753.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.639576 (E_RNA) where: Base-Base interactions energy: -519.279 where: short stacking energy: -225.122 Base-Backbone interact. energy: -0.048 local terms energy: -234.312977 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -67.179 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -737.717336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.187965 (E_RNA) where: Base-Base interactions energy: -515.539 where: short stacking energy: -215.379 Base-Backbone interact. energy: -1.009 local terms energy: -221.640753 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -57.957 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -711.466830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.466830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.919319 (E_RNA) where: Base-Base interactions energy: -503.546 where: short stacking energy: -196.432 Base-Backbone interact. energy: -0.446 local terms energy: -207.927588 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -54.950 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -672.214067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.214067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.638026 (E_RNA) where: Base-Base interactions energy: -480.380 where: short stacking energy: -194.772 Base-Backbone interact. energy: -0.113 local terms energy: -192.145113 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -49.037 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -643.762630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.762630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.360328 (E_RNA) where: Base-Base interactions energy: -450.333 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.701 local terms energy: -193.325913 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -46.130 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: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -644.601750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.601750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.661295 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -192.325 Base-Backbone interact. energy: -0.213 local terms energy: -202.017683 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -663.675896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.675896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.458311 (E_RNA) where: Base-Base interactions energy: -462.472 where: short stacking energy: -190.683 Base-Backbone interact. energy: -0.876 local terms energy: -201.109583 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -55.462 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: 138 Temperature: 1.300000 Total energy: -602.309235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.309235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989772 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -177.995 Base-Backbone interact. energy: 2.425 local terms energy: -177.868046 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -43.996 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -573.790241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.790241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557323 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -159.866 Base-Backbone interact. energy: 1.640 local terms energy: -167.901507 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -43.977 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -741.770466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.770466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.152695 (E_RNA) where: Base-Base interactions energy: -525.854 where: short stacking energy: -215.965 Base-Backbone interact. energy: -1.593 local terms energy: -214.705601 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -55.635 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: 139 Temperature: 0.950000 Total energy: -762.869597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.869597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.266554 (E_RNA) where: Base-Base interactions energy: -542.907 where: short stacking energy: -234.729 Base-Backbone interact. energy: -0.782 local terms energy: -219.577263 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -68.539 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -740.899993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.899993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.347986 (E_RNA) where: Base-Base interactions energy: -526.119 where: short stacking energy: -218.637 Base-Backbone interact. energy: -1.476 local terms energy: -213.752519 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -57.948 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -689.522796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.522796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.503371 (E_RNA) where: Base-Base interactions energy: -486.400 where: short stacking energy: -211.764 Base-Backbone interact. energy: -0.835 local terms energy: -203.268502 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -58.126 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -677.610635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.610635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.967157 (E_RNA) where: Base-Base interactions energy: -483.446 where: short stacking energy: -193.369 Base-Backbone interact. energy: -1.306 local terms energy: -193.215063 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -46.815 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -653.407491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.407491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.469467 (E_RNA) where: Base-Base interactions energy: -469.495 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.849 local terms energy: -184.125569 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -43.724 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -656.038876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.038876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.946417 (E_RNA) where: Base-Base interactions energy: -455.378 where: short stacking energy: -191.326 Base-Backbone interact. energy: 0.072 local terms energy: -201.640450 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.908 (S_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: 139 Temperature: 1.250000 Total energy: -628.688238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.688238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.159921 (E_RNA) where: Base-Base interactions energy: -454.234 where: short stacking energy: -192.117 Base-Backbone interact. energy: -0.742 local terms energy: -174.183863 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -53.570 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -606.220070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.220070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437799 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.453 local terms energy: -185.324732 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 1.218 (S_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: 139 Temperature: 1.350000 Total energy: -589.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363299 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -173.779 Base-Backbone interact. energy: -1.081 local terms energy: -168.666856 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -768.166308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.166308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.341985 (E_RNA) where: Base-Base interactions energy: -545.385 where: short stacking energy: -227.142 Base-Backbone interact. energy: -1.454 local terms energy: -221.503513 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -63.836 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -740.380028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.380028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.540429 (E_RNA) where: Base-Base interactions energy: -508.893 where: short stacking energy: -209.420 Base-Backbone interact. energy: -2.575 local terms energy: -229.073026 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -63.384 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -712.864823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.864823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.064515 (E_RNA) where: Base-Base interactions energy: -504.913 where: short stacking energy: -204.323 Base-Backbone interact. energy: -1.474 local terms energy: -206.676885 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -53.565 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -720.426611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.426611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.926469 (E_RNA) where: Base-Base interactions energy: -511.483 where: short stacking energy: -205.928 Base-Backbone interact. energy: 0.711 local terms energy: -210.154501 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -57.574 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -676.162356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.162356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.256484 (E_RNA) where: Base-Base interactions energy: -473.751 where: short stacking energy: -203.826 Base-Backbone interact. energy: -0.809 local terms energy: -201.697056 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -53.558 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -672.004673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.004673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.296209 (E_RNA) where: Base-Base interactions energy: -471.846 where: short stacking energy: -207.911 Base-Backbone interact. energy: -0.590 local terms energy: -200.860209 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -57.327 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -642.076152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.076152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.003508 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -169.407 Base-Backbone interact. energy: -1.204 local terms energy: -207.038498 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -628.934055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.934055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.539904 (E_RNA) where: Base-Base interactions energy: -449.761 where: short stacking energy: -180.782 Base-Backbone interact. energy: -1.548 local terms energy: -179.231543 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -597.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.971218 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -180.185 Base-Backbone interact. energy: -0.504 local terms energy: -165.336675 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -41.442 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -571.408683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.719631 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.835 local terms energy: -174.963229 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -38.510 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -781.780727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.780727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.207784 (E_RNA) where: Base-Base interactions energy: -549.483 where: short stacking energy: -239.215 Base-Backbone interact. energy: -2.221 local terms energy: -230.503916 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -64.663 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -746.420442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.420442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.268236 (E_RNA) where: Base-Base interactions energy: -524.966 where: short stacking energy: -216.646 Base-Backbone interact. energy: -1.709 local terms energy: -220.593094 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -63.605 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: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -730.797248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.797248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.890258 (E_RNA) where: Base-Base interactions energy: -507.286 where: short stacking energy: -204.906 Base-Backbone interact. energy: -1.444 local terms energy: -222.160775 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -734.575213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.575213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.038656 (E_RNA) where: Base-Base interactions energy: -526.785 where: short stacking energy: -220.271 Base-Backbone interact. energy: -0.997 local terms energy: -207.256303 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -58.949 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -668.807899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.807899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.012673 (E_RNA) where: Base-Base interactions energy: -474.752 where: short stacking energy: -184.946 Base-Backbone interact. energy: 0.290 local terms energy: -194.550343 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -44.066 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: 141 Temperature: 1.150000 Total energy: -666.688767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.688767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.264747 (E_RNA) where: Base-Base interactions energy: -461.264 where: short stacking energy: -206.551 Base-Backbone interact. energy: 0.803 local terms energy: -207.803152 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -55.840 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -651.316789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.316789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.077071 (E_RNA) where: Base-Base interactions energy: -454.793 where: short stacking energy: -204.867 Base-Backbone interact. energy: -0.246 local terms energy: -197.037382 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -62.763 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -605.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393822 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.362 local terms energy: -177.954475 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -37.430 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: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -592.464224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887536 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.955 local terms energy: -164.105556 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -35.899 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -560.971139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995251 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.263 local terms energy: -163.930636 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -772.821750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.821750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.930044 (E_RNA) where: Base-Base interactions energy: -544.467 where: short stacking energy: -222.317 Base-Backbone interact. energy: -2.680 local terms energy: -225.782166 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -719.535416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.535416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.371092 (E_RNA) where: Base-Base interactions energy: -507.633 where: short stacking energy: -206.528 Base-Backbone interact. energy: -0.113 local terms energy: -212.624833 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -62.544 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -748.801274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.801274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.430239 (E_RNA) where: Base-Base interactions energy: -535.302 where: short stacking energy: -227.538 Base-Backbone interact. energy: -0.861 local terms energy: -213.266942 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -59.983 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: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -719.340921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.340921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.602383 (E_RNA) where: Base-Base interactions energy: -513.732 where: short stacking energy: -209.593 Base-Backbone interact. energy: 1.489 local terms energy: -207.359710 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -59.763 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -657.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.024709 (E_RNA) where: Base-Base interactions energy: -481.267 where: short stacking energy: -183.165 Base-Backbone interact. energy: -1.208 local terms energy: -175.549871 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -48.436 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -671.710496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.710496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.069432 (E_RNA) where: Base-Base interactions energy: -488.534 where: short stacking energy: -197.650 Base-Backbone interact. energy: -1.168 local terms energy: -182.367903 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -46.726 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -628.733902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.733902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.164007 (E_RNA) where: Base-Base interactions energy: -451.633 where: short stacking energy: -185.140 Base-Backbone interact. energy: -0.039 local terms energy: -177.491426 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -40.917 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -628.818035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.818035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.615743 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -185.230 Base-Backbone interact. energy: -1.227 local terms energy: -185.644349 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.072 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -600.746204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944714 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.333 local terms energy: -175.324933 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -603.442627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954797 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -181.855 Base-Backbone interact. energy: -0.765 local terms energy: -158.704650 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -44.338 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -752.261091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.261091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.553922 (E_RNA) where: Base-Base interactions energy: -525.834 where: short stacking energy: -221.524 Base-Backbone interact. energy: -0.097 local terms energy: -226.622165 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -61.187 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: 143 Temperature: 0.950000 Total energy: -744.337728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.337728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.591562 (E_RNA) where: Base-Base interactions energy: -532.526 where: short stacking energy: -217.051 Base-Backbone interact. energy: -0.782 local terms energy: -211.284027 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -57.802 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -715.492563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.492563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.629212 (E_RNA) where: Base-Base interactions energy: -493.441 where: short stacking energy: -200.421 Base-Backbone interact. energy: -1.307 local terms energy: -220.881174 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -702.670810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.670810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.987882 (E_RNA) where: Base-Base interactions energy: -497.968 where: short stacking energy: -197.610 Base-Backbone interact. energy: -2.996 local terms energy: -202.024428 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -45.844 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -673.882623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.882623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.627902 (E_RNA) where: Base-Base interactions energy: -477.960 where: short stacking energy: -202.665 Base-Backbone interact. energy: -1.632 local terms energy: -195.035840 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -45.482 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: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -688.131343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.131343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.356670 (E_RNA) where: Base-Base interactions energy: -492.357 where: short stacking energy: -199.562 Base-Backbone interact. energy: -1.869 local terms energy: -195.129955 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.190 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -611.355564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.926344 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -175.452 Base-Backbone interact. energy: -3.263 local terms energy: -169.325152 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 5.571 (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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -624.670048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.670048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.338065 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -172.530 Base-Backbone interact. energy: 0.253 local terms energy: -190.766729 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -47.234 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -600.302431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177059 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -162.990 Base-Backbone interact. energy: -2.455 local terms energy: -181.421217 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -605.677285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149162 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.881 local terms energy: -181.601295 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -46.906 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -766.942467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.942467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.336628 (E_RNA) where: Base-Base interactions energy: -537.865 where: short stacking energy: -224.622 Base-Backbone interact. energy: -0.440 local terms energy: -229.031839 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -65.782 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -744.818470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.818470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.033634 (E_RNA) where: Base-Base interactions energy: -521.348 where: short stacking energy: -229.626 Base-Backbone interact. energy: -0.507 local terms energy: -223.178827 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -726.036649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.036649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.625243 (E_RNA) where: Base-Base interactions energy: -514.015 where: short stacking energy: -214.317 Base-Backbone interact. energy: 0.541 local terms energy: -213.151304 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -58.136 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -724.340821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.340821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.537652 (E_RNA) where: Base-Base interactions energy: -516.770 where: short stacking energy: -223.687 Base-Backbone interact. energy: -0.778 local terms energy: -206.989245 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -60.076 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: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -674.809090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.809090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.602448 (E_RNA) where: Base-Base interactions energy: -474.228 where: short stacking energy: -208.035 Base-Backbone interact. energy: -0.418 local terms energy: -200.956010 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -53.485 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -666.517665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.517665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.073787 (E_RNA) where: Base-Base interactions energy: -476.260 where: short stacking energy: -193.446 Base-Backbone interact. energy: 1.794 local terms energy: -192.607669 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -48.201 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -633.968046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.456280 (E_RNA) where: Base-Base interactions energy: -447.333 where: short stacking energy: -167.015 Base-Backbone interact. energy: 0.012 local terms energy: -189.134883 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -622.755275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.755275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.166433 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -185.515 Base-Backbone interact. energy: -0.996 local terms energy: -180.177018 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -52.985 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -613.218817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.218817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886173 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.830 local terms energy: -185.848467 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -45.133 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -593.030709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915126 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.886 local terms energy: -167.211493 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -765.720243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.720243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.875931 (E_RNA) where: Base-Base interactions energy: -540.414 where: short stacking energy: -229.971 Base-Backbone interact. energy: 0.084 local terms energy: -225.545837 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -68.618 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -741.817030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.817030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.999062 (E_RNA) where: Base-Base interactions energy: -511.657 where: short stacking energy: -215.618 Base-Backbone interact. energy: -0.242 local terms energy: -230.100176 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -55.779 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -741.987459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.987459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.079542 (E_RNA) where: Base-Base interactions energy: -521.064 where: short stacking energy: -224.517 Base-Backbone interact. energy: -1.126 local terms energy: -219.889031 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -710.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.051999 (E_RNA) where: Base-Base interactions energy: -507.737 where: short stacking energy: -200.252 Base-Backbone interact. energy: -1.299 local terms energy: -203.016482 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -51.496 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: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -691.668298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.668298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.663949 (E_RNA) where: Base-Base interactions energy: -495.443 where: short stacking energy: -191.936 Base-Backbone interact. energy: -1.680 local terms energy: -195.540631 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -673.248477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.248477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.733258 (E_RNA) where: Base-Base interactions energy: -475.820 where: short stacking energy: -198.290 Base-Backbone interact. energy: -2.629 local terms energy: -195.284388 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -53.687 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -636.601678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.601678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.912434 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -175.506 Base-Backbone interact. energy: -2.199 local terms energy: -195.032451 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 3.311 (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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -644.938795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.938795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.633584 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -183.335 Base-Backbone interact. energy: 1.346 local terms energy: -202.705573 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.278 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -610.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188218 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -176.451 Base-Backbone interact. energy: -0.830 local terms energy: -181.554862 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -46.660 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -581.028503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793444 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.325 local terms energy: -163.525957 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -44.001 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -763.652806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.652806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.840050 (E_RNA) where: Base-Base interactions energy: -535.981 where: short stacking energy: -224.453 Base-Backbone interact. energy: -1.151 local terms energy: -226.708375 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -65.934 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -735.894611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.894611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.209893 (E_RNA) where: Base-Base interactions energy: -530.765 where: short stacking energy: -207.635 Base-Backbone interact. energy: -1.784 local terms energy: -203.661153 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -52.719 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -739.008026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.008026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.338719 (E_RNA) where: Base-Base interactions energy: -505.965 where: short stacking energy: -214.152 Base-Backbone interact. energy: -2.036 local terms energy: -232.337438 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -691.525886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.525886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.975466 (E_RNA) where: Base-Base interactions energy: -495.033 where: short stacking energy: -211.479 Base-Backbone interact. energy: -1.133 local terms energy: -195.809604 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -50.070 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: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -698.227389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.227389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.615788 (E_RNA) where: Base-Base interactions energy: -513.186 where: short stacking energy: -195.583 Base-Backbone interact. energy: -1.841 local terms energy: -184.588438 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -37.669 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -677.779369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.779369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.267493 (E_RNA) where: Base-Base interactions energy: -476.885 where: short stacking energy: -192.597 Base-Backbone interact. energy: -2.231 local terms energy: -199.151225 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -50.044 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -644.751523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.751523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.929725 (E_RNA) where: Base-Base interactions energy: -466.370 where: short stacking energy: -190.423 Base-Backbone interact. energy: -0.708 local terms energy: -180.851185 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -672.644139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.644139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.227912 (E_RNA) where: Base-Base interactions energy: -474.398 where: short stacking energy: -202.358 Base-Backbone interact. energy: -0.844 local terms energy: -197.986157 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -67.109 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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -611.062342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.062342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492173 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.237 local terms energy: -170.150384 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -51.988 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: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -561.839658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.279676 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -159.094 Base-Backbone interact. energy: 4.409 local terms energy: -162.430117 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -36.084 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: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -765.901601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.901601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.958099 (E_RNA) where: Base-Base interactions energy: -545.431 where: short stacking energy: -221.694 Base-Backbone interact. energy: -1.170 local terms energy: -219.356738 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -751.708732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.708732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.100509 (E_RNA) where: Base-Base interactions energy: -522.452 where: short stacking energy: -215.714 Base-Backbone interact. energy: -2.218 local terms energy: -227.430832 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -62.968 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -730.487411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.487411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.182730 (E_RNA) where: Base-Base interactions energy: -506.455 where: short stacking energy: -208.932 Base-Backbone interact. energy: -3.085 local terms energy: -221.642715 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -59.623 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -724.156557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.156557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.496627 (E_RNA) where: Base-Base interactions energy: -503.843 where: short stacking energy: -201.115 Base-Backbone interact. energy: -0.978 local terms energy: -219.676144 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -52.983 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -683.496106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.496106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.736343 (E_RNA) where: Base-Base interactions energy: -481.502 where: short stacking energy: -203.652 Base-Backbone interact. energy: -0.689 local terms energy: -201.545707 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -54.779 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -657.082832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.082832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.525385 (E_RNA) where: Base-Base interactions energy: -467.657 where: short stacking energy: -175.194 Base-Backbone interact. energy: 1.234 local terms energy: -191.102506 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -48.722 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -647.829835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.257609 (E_RNA) where: Base-Base interactions energy: -470.066 where: short stacking energy: -182.838 Base-Backbone interact. energy: -0.817 local terms energy: -177.374655 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -633.212231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.212231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.411680 (E_RNA) where: Base-Base interactions energy: -465.313 where: short stacking energy: -192.671 Base-Backbone interact. energy: 0.082 local terms energy: -168.180757 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -45.689 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -593.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409665 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.764 local terms energy: -161.685940 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -33.123 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -601.937015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.937015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.999297 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.546 local terms energy: -175.125776 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.993 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -763.249191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.249191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.668135 (E_RNA) where: Base-Base interactions energy: -538.576 where: short stacking energy: -223.499 Base-Backbone interact. energy: 0.214 local terms energy: -225.305968 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -61.328 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: 148 Temperature: 0.950000 Total energy: -744.648797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.648797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.743494 (E_RNA) where: Base-Base interactions energy: -536.130 where: short stacking energy: -226.775 Base-Backbone interact. energy: -0.712 local terms energy: -207.900537 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -56.858 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -727.548577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.548577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.874490 (E_RNA) where: Base-Base interactions energy: -515.091 where: short stacking energy: -209.668 Base-Backbone interact. energy: -0.064 local terms energy: -212.719383 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -59.188 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -705.135217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.135217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.120700 (E_RNA) where: Base-Base interactions energy: -490.727 where: short stacking energy: -224.429 Base-Backbone interact. energy: -1.804 local terms energy: -214.589717 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -698.101044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.101044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.779144 (E_RNA) where: Base-Base interactions energy: -484.998 where: short stacking energy: -201.248 Base-Backbone interact. energy: -1.444 local terms energy: -212.336500 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -56.644 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -688.050767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.050767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.404634 (E_RNA) where: Base-Base interactions energy: -493.911 where: short stacking energy: -203.984 Base-Backbone interact. energy: -1.666 local terms energy: -192.827876 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.447 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -665.608756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.608756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.221988 (E_RNA) where: Base-Base interactions energy: -465.365 where: short stacking energy: -188.013 Base-Backbone interact. energy: -1.821 local terms energy: -199.035485 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 0.613 (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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -648.038914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.038914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.622676 (E_RNA) where: Base-Base interactions energy: -451.184 where: short stacking energy: -180.507 Base-Backbone interact. energy: 1.581 local terms energy: -199.019249 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -51.494 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -605.430580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753447 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -183.725 Base-Backbone interact. energy: 0.455 local terms energy: -168.267569 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -45.632 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -570.250135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558407 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.626 local terms energy: -178.724657 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 4.308 (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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -767.421102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.421102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.624437 (E_RNA) where: Base-Base interactions energy: -546.119 where: short stacking energy: -235.825 Base-Backbone interact. energy: -3.898 local terms energy: -217.607870 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -62.012 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -733.415090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.415090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.038174 (E_RNA) where: Base-Base interactions energy: -516.263 where: short stacking energy: -222.857 Base-Backbone interact. energy: -2.142 local terms energy: -215.633217 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -59.222 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -729.017406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.660524 (E_RNA) where: Base-Base interactions energy: -523.191 where: short stacking energy: -218.087 Base-Backbone interact. energy: -1.470 local terms energy: -204.999213 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -56.195 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -717.684601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.684601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.242124 (E_RNA) where: Base-Base interactions energy: -508.908 where: short stacking energy: -220.917 Base-Backbone interact. energy: 0.258 local terms energy: -209.591894 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -59.757 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -697.594405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.594405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.883332 (E_RNA) where: Base-Base interactions energy: -485.169 where: short stacking energy: -208.367 Base-Backbone interact. energy: -1.353 local terms energy: -211.360965 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -684.743002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.743002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.434518 (E_RNA) where: Base-Base interactions energy: -476.422 where: short stacking energy: -201.950 Base-Backbone interact. energy: -1.539 local terms energy: -207.473988 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -640.254592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.254592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.153990 (E_RNA) where: Base-Base interactions energy: -456.870 where: short stacking energy: -184.783 Base-Backbone interact. energy: -1.611 local terms energy: -185.673839 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -669.268625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.268625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.832983 (E_RNA) where: Base-Base interactions energy: -470.972 where: short stacking energy: -194.229 Base-Backbone interact. energy: -0.870 local terms energy: -198.990771 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -612.306150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.306150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085087 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -174.898 Base-Backbone interact. energy: -2.009 local terms energy: -181.789683 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -43.732 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -551.273521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526814 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.411 local terms energy: -148.343210 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 5.253 (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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -763.579167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.579167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.956387 (E_RNA) where: Base-Base interactions energy: -549.895 where: short stacking energy: -231.000 Base-Backbone interact. energy: -1.013 local terms energy: -213.048259 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -62.092 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -768.536665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.536665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.799232 (E_RNA) where: Base-Base interactions energy: -538.388 where: short stacking energy: -222.334 Base-Backbone interact. energy: -2.708 local terms energy: -228.702456 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -60.312 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -746.662679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.662679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.598257 (E_RNA) where: Base-Base interactions energy: -531.520 where: short stacking energy: -209.776 Base-Backbone interact. energy: -0.775 local terms energy: -215.303126 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -62.919 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: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -728.040584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.040584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.649590 (E_RNA) where: Base-Base interactions energy: -521.416 where: short stacking energy: -200.538 Base-Backbone interact. energy: 0.862 local terms energy: -208.095617 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -55.550 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -694.225617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.225617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.620527 (E_RNA) where: Base-Base interactions energy: -490.040 where: short stacking energy: -197.610 Base-Backbone interact. energy: -0.563 local terms energy: -204.016792 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -55.890 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: 150 Temperature: 1.150000 Total energy: -687.560263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.560263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.392073 (E_RNA) where: Base-Base interactions energy: -487.337 where: short stacking energy: -218.263 Base-Backbone interact. energy: -2.049 local terms energy: -201.005906 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -639.276137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.276137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.610569 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -182.498 Base-Backbone interact. energy: -0.668 local terms energy: -206.942889 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -48.162 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -615.469988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.905029 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -191.541 Base-Backbone interact. energy: -0.116 local terms energy: -179.501939 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -614.707630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.707630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.300662 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.902 local terms energy: -183.170631 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.301 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -547.772498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.896256 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -155.180 Base-Backbone interact. energy: -1.923 local terms energy: -152.686262 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -759.807488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.807488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.294050 (E_RNA) where: Base-Base interactions energy: -537.058 where: short stacking energy: -223.551 Base-Backbone interact. energy: -0.711 local terms energy: -222.525130 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -54.140 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -761.667811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.667811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.137598 (E_RNA) where: Base-Base interactions energy: -531.336 where: short stacking energy: -230.017 Base-Backbone interact. energy: -0.750 local terms energy: -230.051043 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -62.091 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -767.686804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.686804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.991356 (E_RNA) where: Base-Base interactions energy: -538.027 where: short stacking energy: -221.779 Base-Backbone interact. energy: -0.559 local terms energy: -229.405647 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -67.015 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: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -702.525173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.525173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.522180 (E_RNA) where: Base-Base interactions energy: -495.933 where: short stacking energy: -204.192 Base-Backbone interact. energy: -0.797 local terms energy: -206.792818 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -56.428 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -703.201478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.201478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.304950 (E_RNA) where: Base-Base interactions energy: -501.042 where: short stacking energy: -196.530 Base-Backbone interact. energy: -1.198 local terms energy: -202.064952 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -676.588291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.588291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.600194 (E_RNA) where: Base-Base interactions energy: -489.576 where: short stacking energy: -210.673 Base-Backbone interact. energy: -1.677 local terms energy: -186.347453 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -57.803 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -663.084941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.084941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.030865 (E_RNA) where: Base-Base interactions energy: -467.261 where: short stacking energy: -194.588 Base-Backbone interact. energy: -0.245 local terms energy: -197.525452 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -625.231991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.231991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.909372 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -193.762 Base-Backbone interact. energy: -0.515 local terms energy: -181.899033 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -47.296 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -607.031555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694066 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -176.863 Base-Backbone interact. energy: -1.350 local terms energy: -180.812402 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -574.461494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730255 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -161.786 Base-Backbone interact. energy: -1.049 local terms energy: -151.520726 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -42.024 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -766.679969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.679969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.812549 (E_RNA) where: Base-Base interactions energy: -547.661 where: short stacking energy: -214.421 Base-Backbone interact. energy: -1.505 local terms energy: -217.645915 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -752.314142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.314142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.308644 (E_RNA) where: Base-Base interactions energy: -529.473 where: short stacking energy: -216.130 Base-Backbone interact. energy: -0.341 local terms energy: -223.494097 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -60.951 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -723.664780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.664780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.070797 (E_RNA) where: Base-Base interactions energy: -523.331 where: short stacking energy: -209.523 Base-Backbone interact. energy: -0.819 local terms energy: -199.920141 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -55.541 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -743.688558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.688558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.091177 (E_RNA) where: Base-Base interactions energy: -531.947 where: short stacking energy: -224.275 Base-Backbone interact. energy: -1.315 local terms energy: -210.829064 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -65.306 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -682.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.326939 (E_RNA) where: Base-Base interactions energy: -473.009 where: short stacking energy: -199.343 Base-Backbone interact. energy: -2.616 local terms energy: -206.702372 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -52.929 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -677.755996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.755996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.173935 (E_RNA) where: Base-Base interactions energy: -475.553 where: short stacking energy: -184.585 Base-Backbone interact. energy: -2.047 local terms energy: -201.573959 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -50.372 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -646.774537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.774537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.247564 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -191.680 Base-Backbone interact. energy: -1.099 local terms energy: -200.772273 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -56.910 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -602.181155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658759 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.420 local terms energy: -183.226488 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -34.634 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: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -603.381621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175163 (E_RNA) where: Base-Base interactions energy: -439.438 where: short stacking energy: -175.921 Base-Backbone interact. energy: 0.179 local terms energy: -164.915420 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -39.759 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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -580.652387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913324 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.788 local terms energy: -169.987713 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.929 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -754.859811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.859811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.225975 (E_RNA) where: Base-Base interactions energy: -531.473 where: short stacking energy: -216.598 Base-Backbone interact. energy: -1.918 local terms energy: -221.835129 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -57.569 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -758.280405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.280405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.608291 (E_RNA) where: Base-Base interactions energy: -543.969 where: short stacking energy: -216.592 Base-Backbone interact. energy: -2.593 local terms energy: -212.045735 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -744.376305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.376305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.589393 (E_RNA) where: Base-Base interactions energy: -525.025 where: short stacking energy: -215.373 Base-Backbone interact. energy: -1.834 local terms energy: -217.730216 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -64.026 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -723.258038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.406924 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -213.471 Base-Backbone interact. energy: -2.392 local terms energy: -200.684359 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -699.315636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.315636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.618623 (E_RNA) where: Base-Base interactions energy: -491.451 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.190 local terms energy: -207.977857 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -55.856 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -682.205746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.205746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.214871 (E_RNA) where: Base-Base interactions energy: -490.862 where: short stacking energy: -203.777 Base-Backbone interact. energy: -0.770 local terms energy: -192.582788 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -56.037 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -673.775408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.775408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.104417 (E_RNA) where: Base-Base interactions energy: -470.422 where: short stacking energy: -209.073 Base-Backbone interact. energy: 0.071 local terms energy: -203.753101 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -54.817 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -652.209844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.209844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.912697 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -192.011 Base-Backbone interact. energy: -0.233 local terms energy: -203.346285 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -46.651 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -610.127762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.127762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343504 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -170.338 Base-Backbone interact. energy: 0.741 local terms energy: -168.598415 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -42.867 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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -570.005820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721103 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -154.895 Base-Backbone interact. energy: 0.512 local terms energy: -158.661429 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -28.143 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -787.903177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.903177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.431538 (E_RNA) where: Base-Base interactions energy: -563.986 where: short stacking energy: -238.332 Base-Backbone interact. energy: -0.667 local terms energy: -223.778649 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -61.389 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -752.704372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.704372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.147470 (E_RNA) where: Base-Base interactions energy: -533.287 where: short stacking energy: -229.782 Base-Backbone interact. energy: -0.106 local terms energy: -219.754670 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -55.261 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -747.023766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.023766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.043887 (E_RNA) where: Base-Base interactions energy: -531.169 where: short stacking energy: -223.494 Base-Backbone interact. energy: -0.990 local terms energy: -215.884683 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -729.006891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.006891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.079304 (E_RNA) where: Base-Base interactions energy: -521.954 where: short stacking energy: -216.611 Base-Backbone interact. energy: -0.518 local terms energy: -207.606505 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -60.600 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -709.554972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.554972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.129894 (E_RNA) where: Base-Base interactions energy: -493.600 where: short stacking energy: -210.349 Base-Backbone interact. energy: -1.115 local terms energy: -215.414569 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -670.535181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.535181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.161144 (E_RNA) where: Base-Base interactions energy: -477.703 where: short stacking energy: -196.724 Base-Backbone interact. energy: 0.607 local terms energy: -194.065762 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.775 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -639.113736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.113736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.123302 (E_RNA) where: Base-Base interactions energy: -454.049 where: short stacking energy: -181.749 Base-Backbone interact. energy: 1.660 local terms energy: -187.734189 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -40.541 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -648.665818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.665818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.350555 (E_RNA) where: Base-Base interactions energy: -456.775 where: short stacking energy: -187.304 Base-Backbone interact. energy: -3.251 local terms energy: -189.325157 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -52.243 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -576.843926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.843926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.797065 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -162.281 Base-Backbone interact. energy: -1.529 local terms energy: -165.570285 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -565.837814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073277 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.999 local terms energy: -166.757555 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -789.979877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.979877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.187046 (E_RNA) where: Base-Base interactions energy: -552.761 where: short stacking energy: -232.831 Base-Backbone interact. energy: -0.476 local terms energy: -236.949351 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -760.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.198259 (E_RNA) where: Base-Base interactions energy: -532.697 where: short stacking energy: -235.907 Base-Backbone interact. energy: -1.059 local terms energy: -227.441887 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -65.489 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -730.453262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.453262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.644077 (E_RNA) where: Base-Base interactions energy: -520.296 where: short stacking energy: -215.384 Base-Backbone interact. energy: -1.165 local terms energy: -209.182745 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -723.114483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.114483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.754339 (E_RNA) where: Base-Base interactions energy: -502.068 where: short stacking energy: -219.617 Base-Backbone interact. energy: -0.466 local terms energy: -221.219973 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -61.559 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -738.461287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.461287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.994758 (E_RNA) where: Base-Base interactions energy: -525.609 where: short stacking energy: -213.491 Base-Backbone interact. energy: -1.410 local terms energy: -212.976524 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -626.931281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.931281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634175 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -173.376 Base-Backbone interact. energy: 1.228 local terms energy: -186.871069 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -41.739 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -644.052618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.052618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.292829 (E_RNA) where: Base-Base interactions energy: -468.802 where: short stacking energy: -192.510 Base-Backbone interact. energy: -0.744 local terms energy: -174.746970 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -651.005467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.005467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.586667 (E_RNA) where: Base-Base interactions energy: -465.470 where: short stacking energy: -204.093 Base-Backbone interact. energy: 0.019 local terms energy: -186.135078 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -53.726 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: 155 Temperature: 1.300000 Total energy: -589.423158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907403 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -179.991 Base-Backbone interact. energy: -1.037 local terms energy: -164.717373 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -578.276610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244002 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.452 local terms energy: -168.864434 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 3.967 (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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -773.726693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.726693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.923821 (E_RNA) where: Base-Base interactions energy: -543.167 where: short stacking energy: -231.394 Base-Backbone interact. energy: -1.455 local terms energy: -229.302350 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -63.869 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -757.690607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.690607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.789230 (E_RNA) where: Base-Base interactions energy: -529.961 where: short stacking energy: -227.489 Base-Backbone interact. energy: -1.297 local terms energy: -227.531137 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -63.065 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -750.991047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.991047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.663561 (E_RNA) where: Base-Base interactions energy: -527.316 where: short stacking energy: -222.705 Base-Backbone interact. energy: -1.010 local terms energy: -223.337789 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -61.917 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -710.940084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.940084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.561476 (E_RNA) where: Base-Base interactions energy: -498.775 where: short stacking energy: -226.595 Base-Backbone interact. energy: -0.742 local terms energy: -212.043660 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -64.705 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -702.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.778428 (E_RNA) where: Base-Base interactions energy: -514.875 where: short stacking energy: -197.723 Base-Backbone interact. energy: -1.799 local terms energy: -186.104348 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -48.245 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -640.765493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.765493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.200808 (E_RNA) where: Base-Base interactions energy: -452.753 where: short stacking energy: -191.832 Base-Backbone interact. energy: 0.509 local terms energy: -188.956840 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.344 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -652.744430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.744430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.161084 (E_RNA) where: Base-Base interactions energy: -457.846 where: short stacking energy: -190.162 Base-Backbone interact. energy: 1.708 local terms energy: -198.023080 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -624.558936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.558936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.349968 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -183.205 Base-Backbone interact. energy: -1.088 local terms energy: -188.331774 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.897 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -565.894388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.083626 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -164.469 Base-Backbone interact. energy: 0.808 local terms energy: -162.057097 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -37.079 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -588.378286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953973 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -154.822 Base-Backbone interact. energy: -1.298 local terms energy: -172.730044 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -37.361 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -765.928648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.928648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.139892 (E_RNA) where: Base-Base interactions energy: -532.876 where: short stacking energy: -215.181 Base-Backbone interact. energy: -0.636 local terms energy: -232.628452 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -758.343923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.343923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.757181 (E_RNA) where: Base-Base interactions energy: -525.154 where: short stacking energy: -231.641 Base-Backbone interact. energy: -0.038 local terms energy: -233.564650 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -753.345587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.345587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.382963 (E_RNA) where: Base-Base interactions energy: -532.294 where: short stacking energy: -221.146 Base-Backbone interact. energy: -1.578 local terms energy: -220.510642 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -60.921 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -737.736165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.736165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.056338 (E_RNA) where: Base-Base interactions energy: -522.782 where: short stacking energy: -211.945 Base-Backbone interact. energy: -0.416 local terms energy: -214.859029 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -55.176 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: 157 Temperature: 1.100000 Total energy: -695.127010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.127010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.535059 (E_RNA) where: Base-Base interactions energy: -478.282 where: short stacking energy: -186.128 Base-Backbone interact. energy: -0.936 local terms energy: -216.317236 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -57.873 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -664.306442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.306442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.016306 (E_RNA) where: Base-Base interactions energy: -461.970 where: short stacking energy: -195.095 Base-Backbone interact. energy: -2.183 local terms energy: -201.863303 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -640.062362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.062362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.173078 (E_RNA) where: Base-Base interactions energy: -457.924 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.496 local terms energy: -184.753550 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -645.570147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.570147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.152951 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -190.560 Base-Backbone interact. energy: -1.294 local terms energy: -199.352836 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.968 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -574.974309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051868 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -168.305 Base-Backbone interact. energy: -1.106 local terms energy: -158.507046 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -562.683412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652034 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.400 local terms energy: -162.928443 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -47.012 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: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -762.444478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.444478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.706345 (E_RNA) where: Base-Base interactions energy: -549.784 where: short stacking energy: -235.780 Base-Backbone interact. energy: -0.904 local terms energy: -212.018519 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -768.251216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.251216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.321272 (E_RNA) where: Base-Base interactions energy: -531.333 where: short stacking energy: -224.348 Base-Backbone interact. energy: -1.309 local terms energy: -236.678539 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -66.180 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -755.075435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.075435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.467768 (E_RNA) where: Base-Base interactions energy: -552.508 where: short stacking energy: -216.970 Base-Backbone interact. energy: -0.906 local terms energy: -203.053210 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -730.634390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.634390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.923203 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -216.455 Base-Backbone interact. energy: -1.311 local terms energy: -204.965718 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -52.987 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -683.298109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.298109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.562820 (E_RNA) where: Base-Base interactions energy: -474.212 where: short stacking energy: -195.776 Base-Backbone interact. energy: -0.841 local terms energy: -208.509317 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -660.880634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.880634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.633042 (E_RNA) where: Base-Base interactions energy: -478.246 where: short stacking energy: -199.802 Base-Backbone interact. energy: -2.484 local terms energy: -181.903278 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -626.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.951401 (E_RNA) where: Base-Base interactions energy: -450.057 where: short stacking energy: -171.581 Base-Backbone interact. energy: -1.535 local terms energy: -175.360131 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -44.358 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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -611.417252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.417252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.491427 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.887 local terms energy: -182.424741 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -581.522183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460770 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -159.406 Base-Backbone interact. energy: -1.516 local terms energy: -179.478782 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -40.008 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -581.957850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765133 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.810 local terms energy: -159.200188 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -42.391 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -761.892362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.892362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.006949 (E_RNA) where: Base-Base interactions energy: -538.673 where: short stacking energy: -233.254 Base-Backbone interact. energy: -3.107 local terms energy: -220.227439 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -755.322743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.322743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.336089 (E_RNA) where: Base-Base interactions energy: -529.201 where: short stacking energy: -210.001 Base-Backbone interact. energy: 0.164 local terms energy: -227.298828 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -58.612 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -745.334841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.334841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.557365 (E_RNA) where: Base-Base interactions energy: -531.254 where: short stacking energy: -225.301 Base-Backbone interact. energy: 1.776 local terms energy: -217.079336 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -58.261 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -726.768203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.768203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.458589 (E_RNA) where: Base-Base interactions energy: -509.924 where: short stacking energy: -222.657 Base-Backbone interact. energy: -0.603 local terms energy: -216.932029 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -60.522 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -707.848255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.848255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.060012 (E_RNA) where: Base-Base interactions energy: -498.375 where: short stacking energy: -221.134 Base-Backbone interact. energy: -0.896 local terms energy: -208.788832 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -57.994 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -667.489244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.489244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.633848 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.498 local terms energy: -195.405524 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -622.663033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.663033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.090008 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -176.446 Base-Backbone interact. energy: -1.074 local terms energy: -186.585323 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -638.361102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.361102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.553077 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.352 local terms energy: -195.990778 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -48.508 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -601.397856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381901 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -189.758 Base-Backbone interact. energy: -0.789 local terms energy: -161.327430 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -585.571543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253072 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.831 local terms energy: -157.795112 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -759.774342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.774342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.105261 (E_RNA) where: Base-Base interactions energy: -529.323 where: short stacking energy: -224.127 Base-Backbone interact. energy: -1.030 local terms energy: -229.752008 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -63.351 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -762.458740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.458740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.672604 (E_RNA) where: Base-Base interactions energy: -544.158 where: short stacking energy: -246.861 Base-Backbone interact. energy: -2.060 local terms energy: -216.455133 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -57.781 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -747.339637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.339637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.043379 (E_RNA) where: Base-Base interactions energy: -530.998 where: short stacking energy: -224.660 Base-Backbone interact. energy: -1.266 local terms energy: -215.779015 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -59.161 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -727.116877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.116877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.404834 (E_RNA) where: Base-Base interactions energy: -527.479 where: short stacking energy: -213.812 Base-Backbone interact. energy: -1.313 local terms energy: -198.613257 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -59.347 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -691.322889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.322889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.495587 (E_RNA) where: Base-Base interactions energy: -481.210 where: short stacking energy: -188.568 Base-Backbone interact. energy: -2.805 local terms energy: -207.480912 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -656.526705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.526705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.198486 (E_RNA) where: Base-Base interactions energy: -480.270 where: short stacking energy: -207.369 Base-Backbone interact. energy: 0.992 local terms energy: -178.919568 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -630.136034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.136034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.444913 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.860 local terms energy: -196.067110 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -45.206 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -628.668494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.668494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.483603 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -183.479 Base-Backbone interact. energy: -1.654 local terms energy: -185.701356 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -40.636 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -614.709890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.709890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.057631 (E_RNA) where: Base-Base interactions energy: -448.705 where: short stacking energy: -179.165 Base-Backbone interact. energy: -1.047 local terms energy: -168.305014 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -582.109035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659265 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -166.405 Base-Backbone interact. energy: -1.463 local terms energy: -175.223066 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -781.167150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.167150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.480243 (E_RNA) where: Base-Base interactions energy: -541.308 where: short stacking energy: -235.771 Base-Backbone interact. energy: 0.052 local terms energy: -240.224169 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -63.871 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -758.282832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.282832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.679061 (E_RNA) where: Base-Base interactions energy: -542.849 where: short stacking energy: -223.178 Base-Backbone interact. energy: -1.368 local terms energy: -214.461485 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -57.581 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -745.207364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.207364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.410717 (E_RNA) where: Base-Base interactions energy: -529.338 where: short stacking energy: -218.228 Base-Backbone interact. energy: -2.817 local terms energy: -213.256505 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -58.383 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -718.219724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.219724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.606109 (E_RNA) where: Base-Base interactions energy: -509.301 where: short stacking energy: -213.938 Base-Backbone interact. energy: -1.041 local terms energy: -208.264509 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -60.013 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -702.373944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.373944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.620029 (E_RNA) where: Base-Base interactions energy: -494.409 where: short stacking energy: -197.224 Base-Backbone interact. energy: -0.501 local terms energy: -207.710376 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -55.146 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -659.340669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.340669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.666165 (E_RNA) where: Base-Base interactions energy: -471.428 where: short stacking energy: -186.135 Base-Backbone interact. energy: -1.020 local terms energy: -190.218281 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -634.826127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.826127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.504115 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -184.670 Base-Backbone interact. energy: 3.050 local terms energy: -193.847567 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -40.903 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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -644.679833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.679833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.626206 (E_RNA) where: Base-Base interactions energy: -470.900 where: short stacking energy: -199.440 Base-Backbone interact. energy: -2.988 local terms energy: -172.738831 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.212 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -620.467945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.467945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.662184 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -177.152 Base-Backbone interact. energy: -2.066 local terms energy: -177.339981 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -583.498282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943609 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -159.540 Base-Backbone interact. energy: 3.279 local terms energy: -182.573572 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -34.166 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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -754.428460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.428460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.574910 (E_RNA) where: Base-Base interactions energy: -532.334 where: short stacking energy: -218.589 Base-Backbone interact. energy: -1.340 local terms energy: -220.901189 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -63.027 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -756.965285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.965285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.149724 (E_RNA) where: Base-Base interactions energy: -524.590 where: short stacking energy: -238.372 Base-Backbone interact. energy: 1.635 local terms energy: -234.195184 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -68.630 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -729.150366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.150366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.561315 (E_RNA) where: Base-Base interactions energy: -526.154 where: short stacking energy: -216.918 Base-Backbone interact. energy: -2.210 local terms energy: -201.197495 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -51.935 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: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -703.548353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.548353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.732635 (E_RNA) where: Base-Base interactions energy: -501.254 where: short stacking energy: -203.429 Base-Backbone interact. energy: -1.358 local terms energy: -201.121293 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -50.957 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -672.927962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.927962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.263855 (E_RNA) where: Base-Base interactions energy: -485.692 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.620 local terms energy: -189.952465 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -692.549293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.668760 (E_RNA) where: Base-Base interactions energy: -492.826 where: short stacking energy: -213.052 Base-Backbone interact. energy: -1.919 local terms energy: -198.923460 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -642.333861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.333861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.317133 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -182.897 Base-Backbone interact. energy: -0.985 local terms energy: -187.741109 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -628.263998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.263998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.107497 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -190.042 Base-Backbone interact. energy: 0.701 local terms energy: -185.628915 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -596.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.944732 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -174.912 Base-Backbone interact. energy: -1.221 local terms energy: -180.127652 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -43.997 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -591.034838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842823 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -166.937 Base-Backbone interact. energy: -1.445 local terms energy: -178.689627 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -42.889 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: 163 Temperature: 0.900000 Total energy: -787.495865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.495865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.769955 (E_RNA) where: Base-Base interactions energy: -550.056 where: short stacking energy: -236.757 Base-Backbone interact. energy: -0.136 local terms energy: -237.577638 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -62.352 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -748.140893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.140893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.250321 (E_RNA) where: Base-Base interactions energy: -525.134 where: short stacking energy: -222.593 Base-Backbone interact. energy: -1.877 local terms energy: -221.239845 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -59.655 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -744.405111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.070568 (E_RNA) where: Base-Base interactions energy: -531.088 where: short stacking energy: -225.701 Base-Backbone interact. energy: -1.173 local terms energy: -212.808985 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -56.903 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -698.739362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.739362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.036412 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -202.324 Base-Backbone interact. energy: 2.153 local terms energy: -197.638846 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.219 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -722.924180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.924180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.141823 (E_RNA) where: Base-Base interactions energy: -520.791 where: short stacking energy: -208.457 Base-Backbone interact. energy: -1.579 local terms energy: -200.771767 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -63.264 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -677.453510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.453510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.722336 (E_RNA) where: Base-Base interactions energy: -485.803 where: short stacking energy: -209.957 Base-Backbone interact. energy: -1.280 local terms energy: -191.639792 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -653.671171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.671171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.043179 (E_RNA) where: Base-Base interactions energy: -465.971 where: short stacking energy: -196.544 Base-Backbone interact. energy: 0.743 local terms energy: -188.815890 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -48.424 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -633.935572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.935572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.310577 (E_RNA) where: Base-Base interactions energy: -463.224 where: short stacking energy: -191.171 Base-Backbone interact. energy: -3.614 local terms energy: -167.472602 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -578.893286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424556 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.491 local terms energy: -178.865037 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -37.281 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -591.371823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803236 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -180.201 Base-Backbone interact. energy: -1.819 local terms energy: -176.970579 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -46.693 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -777.932305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.932305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.025477 (E_RNA) where: Base-Base interactions energy: -546.010 where: short stacking energy: -218.002 Base-Backbone interact. energy: -2.189 local terms energy: -229.827270 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -756.858435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.858435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.980434 (E_RNA) where: Base-Base interactions energy: -533.161 where: short stacking energy: -225.776 Base-Backbone interact. energy: -1.613 local terms energy: -222.206324 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -723.613709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.613709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.161901 (E_RNA) where: Base-Base interactions energy: -518.808 where: short stacking energy: -214.658 Base-Backbone interact. energy: 0.935 local terms energy: -209.289181 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -55.550 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -722.786263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.786263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.947884 (E_RNA) where: Base-Base interactions energy: -520.794 where: short stacking energy: -223.733 Base-Backbone interact. energy: -1.504 local terms energy: -201.649617 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -690.940727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.940727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.775192 (E_RNA) where: Base-Base interactions energy: -490.610 where: short stacking energy: -220.089 Base-Backbone interact. energy: -0.587 local terms energy: -200.577448 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -58.836 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: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -672.905293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.905293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.201223 (E_RNA) where: Base-Base interactions energy: -474.288 where: short stacking energy: -195.702 Base-Backbone interact. energy: -0.366 local terms energy: -198.546976 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -57.687 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -673.807400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.807400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.725352 (E_RNA) where: Base-Base interactions energy: -464.832 where: short stacking energy: -189.759 Base-Backbone interact. energy: -1.281 local terms energy: -208.612761 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -57.133 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -632.533498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.533498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.294084 (E_RNA) where: Base-Base interactions energy: -457.949 where: short stacking energy: -186.965 Base-Backbone interact. energy: -0.135 local terms energy: -176.209659 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -601.034359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913598 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -182.713 Base-Backbone interact. energy: -0.887 local terms energy: -171.214107 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -594.874290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525756 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -184.199 Base-Backbone interact. energy: -1.439 local terms energy: -170.497062 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -38.440 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -768.931094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.931094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.244662 (E_RNA) where: Base-Base interactions energy: -544.288 where: short stacking energy: -233.540 Base-Backbone interact. energy: -2.900 local terms energy: -223.055802 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -58.905 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -754.776966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.776966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.015225 (E_RNA) where: Base-Base interactions energy: -546.375 where: short stacking energy: -229.264 Base-Backbone interact. energy: 1.471 local terms energy: -210.111231 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -61.522 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -721.174948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.174948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.167550 (E_RNA) where: Base-Base interactions energy: -511.473 where: short stacking energy: -211.900 Base-Backbone interact. energy: -1.094 local terms energy: -211.599659 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -703.236248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.236248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.443238 (E_RNA) where: Base-Base interactions energy: -505.144 where: short stacking energy: -214.396 Base-Backbone interact. energy: -2.316 local terms energy: -195.982635 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -698.957433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.957433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.216724 (E_RNA) where: Base-Base interactions energy: -486.111 where: short stacking energy: -204.193 Base-Backbone interact. energy: 1.862 local terms energy: -216.967371 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -676.065001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.065001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.949017 (E_RNA) where: Base-Base interactions energy: -482.656 where: short stacking energy: -190.217 Base-Backbone interact. energy: -1.966 local terms energy: -192.326904 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -53.407 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -649.172160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.172160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.874309 (E_RNA) where: Base-Base interactions energy: -459.592 where: short stacking energy: -194.226 Base-Backbone interact. energy: -1.091 local terms energy: -189.190847 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -48.186 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -608.748205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155373 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.689 local terms energy: -186.023243 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -38.760 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -609.584657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414721 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -176.005 Base-Backbone interact. energy: -2.558 local terms energy: -172.778218 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -42.752 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -542.459715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.001145 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -154.393 Base-Backbone interact. energy: -2.072 local terms energy: -169.819178 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -785.540263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.540263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.846539 (E_RNA) where: Base-Base interactions energy: -554.282 where: short stacking energy: -232.212 Base-Backbone interact. energy: -1.386 local terms energy: -231.178154 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: 1.306 (S_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: 166 Temperature: 0.950000 Total energy: -745.662338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.662338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.800775 (E_RNA) where: Base-Base interactions energy: -521.729 where: short stacking energy: -232.399 Base-Backbone interact. energy: 1.223 local terms energy: -225.294828 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -62.016 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: 166 Temperature: 1.000000 Total energy: -725.676451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.676451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.121823 (E_RNA) where: Base-Base interactions energy: -507.068 where: short stacking energy: -201.979 Base-Backbone interact. energy: -1.127 local terms energy: -217.926967 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -56.932 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -715.744824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.744824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.089115 (E_RNA) where: Base-Base interactions energy: -502.348 where: short stacking energy: -212.062 Base-Backbone interact. energy: -0.574 local terms energy: -215.166948 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -695.277917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.277917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391920 (E_RNA) where: Base-Base interactions energy: -483.952 where: short stacking energy: -205.819 Base-Backbone interact. energy: -1.405 local terms energy: -212.034999 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -53.343 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -658.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.101923 (E_RNA) where: Base-Base interactions energy: -469.308 where: short stacking energy: -176.182 Base-Backbone interact. energy: -1.110 local terms energy: -188.683963 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.266 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -659.690297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.690297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.395367 (E_RNA) where: Base-Base interactions energy: -468.745 where: short stacking energy: -191.027 Base-Backbone interact. energy: 1.299 local terms energy: -192.950164 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -616.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.454476 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -179.554 Base-Backbone interact. energy: -1.167 local terms energy: -175.283446 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -42.946 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -568.247979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214231 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -148.236 Base-Backbone interact. energy: 4.074 local terms energy: -167.746209 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.966 (S_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: -576.295994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818356 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -178.165 Base-Backbone interact. energy: -0.391 local terms energy: -159.191993 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -773.391643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.391643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.737512 (E_RNA) where: Base-Base interactions energy: -551.441 where: short stacking energy: -225.736 Base-Backbone interact. energy: -1.165 local terms energy: -221.131184 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -59.722 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -752.264372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.264372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.507456 (E_RNA) where: Base-Base interactions energy: -536.397 where: short stacking energy: -228.640 Base-Backbone interact. energy: -1.606 local terms energy: -214.503849 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -723.571303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.571303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.985895 (E_RNA) where: Base-Base interactions energy: -511.507 where: short stacking energy: -207.114 Base-Backbone interact. energy: -0.226 local terms energy: -212.252109 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -52.867 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -748.092967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.245819 (E_RNA) where: Base-Base interactions energy: -539.968 where: short stacking energy: -212.066 Base-Backbone interact. energy: -2.977 local terms energy: -205.301380 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -699.839409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.839409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.382586 (E_RNA) where: Base-Base interactions energy: -494.153 where: short stacking energy: -205.258 Base-Backbone interact. energy: -0.359 local terms energy: -209.870433 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -650.704692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.704692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.972262 (E_RNA) where: Base-Base interactions energy: -460.333 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.600 local terms energy: -191.039756 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -648.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.615066 (E_RNA) where: Base-Base interactions energy: -461.287 where: short stacking energy: -195.866 Base-Backbone interact. energy: -0.688 local terms energy: -186.640048 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.510 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -620.242139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.242139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.220500 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.684 local terms energy: -182.651886 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -611.130032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.130032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.516383 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -178.484 Base-Backbone interact. energy: -1.532 local terms energy: -174.364847 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -45.436 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -604.132057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.132057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895292 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -179.633 Base-Backbone interact. energy: -1.125 local terms energy: -189.292979 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -768.250777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.250777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.750726 (E_RNA) where: Base-Base interactions energy: -547.270 where: short stacking energy: -204.440 Base-Backbone interact. energy: -1.678 local terms energy: -219.802494 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -57.506 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: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -757.497666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.497666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.789767 (E_RNA) where: Base-Base interactions energy: -532.169 where: short stacking energy: -217.096 Base-Backbone interact. energy: -1.410 local terms energy: -224.210707 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -62.613 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -738.339520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.339520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.454182 (E_RNA) where: Base-Base interactions energy: -520.627 where: short stacking energy: -213.006 Base-Backbone interact. energy: -2.421 local terms energy: -215.406181 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -735.326041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.326041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.416964 (E_RNA) where: Base-Base interactions energy: -525.213 where: short stacking energy: -228.378 Base-Backbone interact. energy: -0.110 local terms energy: -210.094031 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -65.031 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -683.371484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.371484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.643928 (E_RNA) where: Base-Base interactions energy: -480.574 where: short stacking energy: -202.312 Base-Backbone interact. energy: -1.558 local terms energy: -201.511642 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -53.920 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -691.922377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.922377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.155149 (E_RNA) where: Base-Base interactions energy: -495.232 where: short stacking energy: -198.812 Base-Backbone interact. energy: -2.107 local terms energy: -194.815546 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -638.256637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.256637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.790618 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -195.088 Base-Backbone interact. energy: -0.192 local terms energy: -195.584258 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -52.157 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: 168 Temperature: 1.250000 Total energy: -620.572732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.572732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.731796 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -184.898 Base-Backbone interact. energy: -1.350 local terms energy: -178.890756 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -628.143383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.143383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.703024 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -189.166 Base-Backbone interact. energy: 0.975 local terms energy: -188.869792 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -53.539 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -604.297112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619612 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -184.857 Base-Backbone interact. energy: -1.236 local terms energy: -173.279916 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -50.528 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -773.458289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.632151 (E_RNA) where: Base-Base interactions energy: -539.625 where: short stacking energy: -231.750 Base-Backbone interact. energy: -0.915 local terms energy: -233.092453 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -62.278 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -754.023274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.023274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.026118 (E_RNA) where: Base-Base interactions energy: -525.888 where: short stacking energy: -222.712 Base-Backbone interact. energy: -0.323 local terms energy: -227.815092 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -741.734789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.734789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.930363 (E_RNA) where: Base-Base interactions energy: -522.157 where: short stacking energy: -214.281 Base-Backbone interact. energy: -2.394 local terms energy: -217.379290 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -62.466 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -733.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.767729 (E_RNA) where: Base-Base interactions energy: -510.815 where: short stacking energy: -221.122 Base-Backbone interact. energy: -1.428 local terms energy: -221.524990 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -62.256 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -689.627390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.627390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.078609 (E_RNA) where: Base-Base interactions energy: -481.088 where: short stacking energy: -213.179 Base-Backbone interact. energy: 2.439 local terms energy: -211.429997 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -57.524 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -685.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.736422 (E_RNA) where: Base-Base interactions energy: -488.413 where: short stacking energy: -198.899 Base-Backbone interact. energy: 0.947 local terms energy: -198.270927 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -52.190 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -668.630006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.630006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.516272 (E_RNA) where: Base-Base interactions energy: -477.660 where: short stacking energy: -202.093 Base-Backbone interact. energy: 1.935 local terms energy: -194.791334 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -606.990631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.990631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960101 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -164.557 Base-Backbone interact. energy: -1.663 local terms energy: -176.397102 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -41.028 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -597.725258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565970 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -186.378 Base-Backbone interact. energy: -0.713 local terms energy: -173.780943 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -570.311081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240732 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -161.558 Base-Backbone interact. energy: -1.207 local terms energy: -148.487103 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.243 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -762.070606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.070606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.824555 (E_RNA) where: Base-Base interactions energy: -534.872 where: short stacking energy: -221.475 Base-Backbone interact. energy: -1.680 local terms energy: -226.273443 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -60.936 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -750.708790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.708790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.040738 (E_RNA) where: Base-Base interactions energy: -525.535 where: short stacking energy: -215.294 Base-Backbone interact. energy: -0.800 local terms energy: -224.705071 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -60.570 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -735.679805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.679805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.028265 (E_RNA) where: Base-Base interactions energy: -527.361 where: short stacking energy: -224.032 Base-Backbone interact. energy: -1.161 local terms energy: -207.506426 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -60.788 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -718.761719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.761719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.909764 (E_RNA) where: Base-Base interactions energy: -507.667 where: short stacking energy: -202.250 Base-Backbone interact. energy: -0.415 local terms energy: -210.827133 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -57.513 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: 170 Temperature: 1.100000 Total energy: -682.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.377745 (E_RNA) where: Base-Base interactions energy: -480.575 where: short stacking energy: -193.680 Base-Backbone interact. energy: -0.563 local terms energy: -201.239364 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -51.470 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -668.076227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.076227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.586431 (E_RNA) where: Base-Base interactions energy: -475.860 where: short stacking energy: -206.369 Base-Backbone interact. energy: -1.039 local terms energy: -191.687684 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -51.678 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -661.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.095048 (E_RNA) where: Base-Base interactions energy: -470.486 where: short stacking energy: -182.764 Base-Backbone interact. energy: 0.198 local terms energy: -192.806698 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 1.878 (S_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: 170 Temperature: 1.250000 Total energy: -647.982513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.982513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.096544 (E_RNA) where: Base-Base interactions energy: -467.874 where: short stacking energy: -194.552 Base-Backbone interact. energy: 1.164 local terms energy: -181.386331 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -48.495 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -621.329510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.329510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.251856 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -196.463 Base-Backbone interact. energy: -0.610 local terms energy: -183.865824 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -60.086 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -596.310779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630111 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -175.037 Base-Backbone interact. energy: -1.487 local terms energy: -170.658325 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -750.540839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.540839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.629333 (E_RNA) where: Base-Base interactions energy: -537.585 where: short stacking energy: -213.440 Base-Backbone interact. energy: -1.297 local terms energy: -211.747038 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -56.767 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -751.191688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.191688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.622234 (E_RNA) where: Base-Base interactions energy: -528.198 where: short stacking energy: -223.258 Base-Backbone interact. energy: -0.758 local terms energy: -222.666693 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -65.165 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -734.413072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.413072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.565437 (E_RNA) where: Base-Base interactions energy: -513.868 where: short stacking energy: -211.752 Base-Backbone interact. energy: -0.380 local terms energy: -220.317396 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -729.569905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.569905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.716951 (E_RNA) where: Base-Base interactions energy: -519.591 where: short stacking energy: -206.685 Base-Backbone interact. energy: -2.898 local terms energy: -207.227609 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -668.137180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.137180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.362801 (E_RNA) where: Base-Base interactions energy: -465.026 where: short stacking energy: -184.526 Base-Backbone interact. energy: -0.323 local terms energy: -203.014042 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -52.462 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: 171 Temperature: 1.150000 Total energy: -674.935925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.935925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.360604 (E_RNA) where: Base-Base interactions energy: -478.241 where: short stacking energy: -213.317 Base-Backbone interact. energy: -0.137 local terms energy: -196.982403 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -55.763 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -644.882516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.882516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.682826 (E_RNA) where: Base-Base interactions energy: -460.034 where: short stacking energy: -207.010 Base-Backbone interact. energy: -0.419 local terms energy: -186.229960 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -51.089 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -642.798327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.798327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.457233 (E_RNA) where: Base-Base interactions energy: -451.439 where: short stacking energy: -179.940 Base-Backbone interact. energy: -2.651 local terms energy: -190.367569 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.695 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: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -597.544943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655259 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -168.900 Base-Backbone interact. energy: -1.691 local terms energy: -160.697283 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -584.143590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.143590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711053 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -164.147 Base-Backbone interact. energy: -4.120 local terms energy: -159.046761 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -772.436367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.436367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.739627 (E_RNA) where: Base-Base interactions energy: -541.114 where: short stacking energy: -222.498 Base-Backbone interact. energy: -1.151 local terms energy: -230.474762 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -59.456 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -774.426307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.426307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.589647 (E_RNA) where: Base-Base interactions energy: -541.311 where: short stacking energy: -231.138 Base-Backbone interact. energy: -1.093 local terms energy: -233.185628 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -57.383 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -728.632720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.632720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.147062 (E_RNA) where: Base-Base interactions energy: -508.271 where: short stacking energy: -215.987 Base-Backbone interact. energy: -3.343 local terms energy: -217.532518 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -59.498 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: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -726.260468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.260468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.602930 (E_RNA) where: Base-Base interactions energy: -513.179 where: short stacking energy: -216.309 Base-Backbone interact. energy: -2.153 local terms energy: -211.270139 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -58.973 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -673.445191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.445191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.109437 (E_RNA) where: Base-Base interactions energy: -471.170 where: short stacking energy: -186.065 Base-Backbone interact. energy: -1.684 local terms energy: -201.255594 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -50.492 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -622.703060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.703060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.868331 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.100 local terms energy: -182.130009 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -41.627 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: 172 Temperature: 1.200000 Total energy: -678.898445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.898445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.529876 (E_RNA) where: Base-Base interactions energy: -486.916 where: short stacking energy: -208.632 Base-Backbone interact. energy: -1.264 local terms energy: -191.350351 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -615.569823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.569823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.204898 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -191.425 Base-Backbone interact. energy: -0.147 local terms energy: -188.562290 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -51.696 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -600.825028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009889 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -180.899 Base-Backbone interact. energy: -1.455 local terms energy: -161.961370 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -599.798649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.952458 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -166.232 Base-Backbone interact. energy: 4.953 local terms energy: -170.488020 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.359 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -773.108458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.108458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.887571 (E_RNA) where: Base-Base interactions energy: -530.261 where: short stacking energy: -242.273 Base-Backbone interact. energy: -0.817 local terms energy: -242.809566 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -66.915 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -759.311794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.311794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.454888 (E_RNA) where: Base-Base interactions energy: -530.835 where: short stacking energy: -227.983 Base-Backbone interact. energy: -2.656 local terms energy: -226.963533 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -63.082 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -719.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.850524 (E_RNA) where: Base-Base interactions energy: -507.252 where: short stacking energy: -217.603 Base-Backbone interact. energy: -0.315 local terms energy: -213.283180 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -56.770 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -717.879203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.879203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.295612 (E_RNA) where: Base-Base interactions energy: -495.037 where: short stacking energy: -203.523 Base-Backbone interact. energy: -1.801 local terms energy: -222.457254 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -59.648 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: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -676.509655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.509655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.805262 (E_RNA) where: Base-Base interactions energy: -480.910 where: short stacking energy: -186.493 Base-Backbone interact. energy: -0.983 local terms energy: -194.913058 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -43.266 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: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -661.504928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.504928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.940853 (E_RNA) where: Base-Base interactions energy: -462.614 where: short stacking energy: -189.143 Base-Backbone interact. energy: -3.332 local terms energy: -195.995471 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -58.318 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -625.450576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.450576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.637109 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -191.159 Base-Backbone interact. energy: 0.243 local terms energy: -185.428616 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -630.605833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.605833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.903065 (E_RNA) where: Base-Base interactions energy: -450.406 where: short stacking energy: -186.984 Base-Backbone interact. energy: -0.135 local terms energy: -180.361746 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.454 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -590.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306480 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -184.829 Base-Backbone interact. energy: -0.556 local terms energy: -174.498850 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.426 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: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -583.068636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.624085 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -171.223 Base-Backbone interact. energy: -1.668 local terms energy: -175.091225 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.458 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -766.337480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.337480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.501544 (E_RNA) where: Base-Base interactions energy: -549.060 where: short stacking energy: -233.358 Base-Backbone interact. energy: -1.186 local terms energy: -219.255480 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 3.164 (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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -768.477628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.477628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.784449 (E_RNA) where: Base-Base interactions energy: -553.503 where: short stacking energy: -231.905 Base-Backbone interact. energy: -2.284 local terms energy: -213.997169 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -58.231 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -744.917161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.917161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.176200 (E_RNA) where: Base-Base interactions energy: -527.542 where: short stacking energy: -212.765 Base-Backbone interact. energy: -0.628 local terms energy: -217.006112 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -57.003 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -726.492199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.492199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.558865 (E_RNA) where: Base-Base interactions energy: -509.584 where: short stacking energy: -206.203 Base-Backbone interact. energy: -1.125 local terms energy: -216.850373 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -59.054 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -674.972216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.972216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.111635 (E_RNA) where: Base-Base interactions energy: -487.742 where: short stacking energy: -207.795 Base-Backbone interact. energy: -1.339 local terms energy: -186.031132 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -52.315 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -668.832457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.832457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.884026 (E_RNA) where: Base-Base interactions energy: -487.967 where: short stacking energy: -203.955 Base-Backbone interact. energy: -3.101 local terms energy: -178.815349 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -627.664131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.664131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.808266 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -186.798 Base-Backbone interact. energy: -0.368 local terms energy: -194.367928 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.976 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -621.480774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.480774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.401557 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.514 local terms energy: -188.918658 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -590.939795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.230827 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -177.014 Base-Backbone interact. energy: -0.574 local terms energy: -179.440988 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 4.291 (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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -567.500869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.454205 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.443 local terms energy: -178.771254 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -45.996 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -760.332486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.332486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.327738 (E_RNA) where: Base-Base interactions energy: -524.795 where: short stacking energy: -234.710 Base-Backbone interact. energy: -0.873 local terms energy: -237.659798 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -781.677437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.677437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.012645 (E_RNA) where: Base-Base interactions energy: -556.632 where: short stacking energy: -219.721 Base-Backbone interact. energy: -1.410 local terms energy: -223.969851 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -61.342 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -732.804117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.804117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.691275 (E_RNA) where: Base-Base interactions energy: -532.103 where: short stacking energy: -224.891 Base-Backbone interact. energy: -1.362 local terms energy: -200.226369 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.887 (S_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: 175 Temperature: 1.050000 Total energy: -693.802665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.802665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.989146 (E_RNA) where: Base-Base interactions energy: -492.324 where: short stacking energy: -207.284 Base-Backbone interact. energy: -1.045 local terms energy: -200.619944 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -51.570 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -671.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.038834 (E_RNA) where: Base-Base interactions energy: -471.551 where: short stacking energy: -203.421 Base-Backbone interact. energy: -1.693 local terms energy: -198.794942 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -50.802 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -687.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.741289 (E_RNA) where: Base-Base interactions energy: -483.827 where: short stacking energy: -209.001 Base-Backbone interact. energy: -1.065 local terms energy: -202.849561 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -57.967 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -632.120954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.120954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.644544 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -191.668 Base-Backbone interact. energy: -0.175 local terms energy: -196.862551 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -51.426 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -604.563666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872724 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -173.145 Base-Backbone interact. energy: 0.358 local terms energy: -185.751819 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -627.352141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.352141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.819649 (E_RNA) where: Base-Base interactions energy: -443.945 where: short stacking energy: -188.804 Base-Backbone interact. energy: 0.647 local terms energy: -186.521969 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -565.355767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.486510 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -162.186 Base-Backbone interact. energy: -1.603 local terms energy: -168.634497 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -755.149600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.149600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.220778 (E_RNA) where: Base-Base interactions energy: -528.078 where: short stacking energy: -223.778 Base-Backbone interact. energy: -0.202 local terms energy: -230.940772 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -770.163388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.163388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326238 (E_RNA) where: Base-Base interactions energy: -541.882 where: short stacking energy: -214.584 Base-Backbone interact. energy: -0.043 local terms energy: -228.400597 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -61.315 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -735.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.597304 (E_RNA) where: Base-Base interactions energy: -523.658 where: short stacking energy: -214.688 Base-Backbone interact. energy: 0.416 local terms energy: -212.355384 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -699.223250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.223250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.763297 (E_RNA) where: Base-Base interactions energy: -480.977 where: short stacking energy: -212.802 Base-Backbone interact. energy: -0.598 local terms energy: -218.188280 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -58.619 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -679.590526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.590526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.846973 (E_RNA) where: Base-Base interactions energy: -481.143 where: short stacking energy: -204.124 Base-Backbone interact. energy: 1.254 local terms energy: -199.957370 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -58.895 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -669.162004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.162004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.879337 (E_RNA) where: Base-Base interactions energy: -476.286 where: short stacking energy: -195.325 Base-Backbone interact. energy: -0.522 local terms energy: -193.071472 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -47.814 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -613.408446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.408446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.529602 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -185.891 Base-Backbone interact. energy: -0.358 local terms energy: -173.437459 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -45.159 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -618.300634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.300634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671975 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -180.152 Base-Backbone interact. energy: -0.549 local terms energy: -172.736148 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.031 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -616.142910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.142910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879789 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -169.747 Base-Backbone interact. energy: 0.308 local terms energy: -169.598523 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -610.190605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.190605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.246346 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -188.325 Base-Backbone interact. energy: -0.877 local terms energy: -177.992039 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.302 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -755.589544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.589544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995491 (E_RNA) where: Base-Base interactions energy: -526.328 where: short stacking energy: -226.773 Base-Backbone interact. energy: -1.867 local terms energy: -227.800593 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -64.068 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -746.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.450089 (E_RNA) where: Base-Base interactions energy: -532.231 where: short stacking energy: -214.147 Base-Backbone interact. energy: 0.680 local terms energy: -214.898946 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -732.204118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.204118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.314185 (E_RNA) where: Base-Base interactions energy: -510.313 where: short stacking energy: -217.491 Base-Backbone interact. energy: -2.407 local terms energy: -219.594203 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -698.925735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.925735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.196519 (E_RNA) where: Base-Base interactions energy: -476.106 where: short stacking energy: -218.323 Base-Backbone interact. energy: 0.369 local terms energy: -223.459604 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -664.721407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.721407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.957209 (E_RNA) where: Base-Base interactions energy: -477.441 where: short stacking energy: -201.650 Base-Backbone interact. energy: -1.225 local terms energy: -186.291352 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -51.962 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -663.276872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.276872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.682800 (E_RNA) where: Base-Base interactions energy: -471.858 where: short stacking energy: -190.837 Base-Backbone interact. energy: -0.245 local terms energy: -191.579766 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -47.024 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -612.466684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.466684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.275768 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -181.090 Base-Backbone interact. energy: -0.437 local terms energy: -185.185506 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -623.154851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.154851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.536713 (E_RNA) where: Base-Base interactions energy: -450.861 where: short stacking energy: -192.647 Base-Backbone interact. energy: -1.876 local terms energy: -170.799652 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -50.671 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -612.451191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.451191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.231619 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -179.666 Base-Backbone interact. energy: 1.895 local terms energy: -175.558798 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -573.365131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075234 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -163.566 Base-Backbone interact. energy: -1.008 local terms energy: -155.435762 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.707 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -748.953471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.953471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.339056 (E_RNA) where: Base-Base interactions energy: -528.557 where: short stacking energy: -211.062 Base-Backbone interact. energy: -0.687 local terms energy: -220.095476 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -61.896 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -765.300524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.300524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.631317 (E_RNA) where: Base-Base interactions energy: -549.408 where: short stacking energy: -229.066 Base-Backbone interact. energy: 1.033 local terms energy: -217.256831 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -62.843 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -729.484035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.484035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.515988 (E_RNA) where: Base-Base interactions energy: -513.189 where: short stacking energy: -210.894 Base-Backbone interact. energy: -0.836 local terms energy: -216.491023 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -61.396 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -715.596400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.596400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.161306 (E_RNA) where: Base-Base interactions energy: -508.315 where: short stacking energy: -221.382 Base-Backbone interact. energy: -1.042 local terms energy: -206.804110 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -58.062 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -686.440167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.440167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.782862 (E_RNA) where: Base-Base interactions energy: -478.996 where: short stacking energy: -193.976 Base-Backbone interact. energy: -0.890 local terms energy: -206.896192 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -696.408568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.408568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.970340 (E_RNA) where: Base-Base interactions energy: -499.479 where: short stacking energy: -207.720 Base-Backbone interact. energy: -0.355 local terms energy: -197.136880 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -54.790 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -656.234123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.234123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.895826 (E_RNA) where: Base-Base interactions energy: -452.508 where: short stacking energy: -187.725 Base-Backbone interact. energy: -0.964 local terms energy: -203.423129 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -51.657 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -622.588758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.588758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.347234 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -183.324 Base-Backbone interact. energy: -0.897 local terms energy: -190.087804 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -620.911978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.911978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.792871 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -197.032 Base-Backbone interact. energy: -0.331 local terms energy: -174.774281 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -48.100 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -542.672360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.672360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855884 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.318 local terms energy: -167.823895 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -767.722563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.722563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.046988 (E_RNA) where: Base-Base interactions energy: -540.188 where: short stacking energy: -207.933 Base-Backbone interact. energy: -2.258 local terms energy: -225.601146 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -69.187 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -745.300556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.300556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.357916 (E_RNA) where: Base-Base interactions energy: -540.148 where: short stacking energy: -224.171 Base-Backbone interact. energy: -1.906 local terms energy: -204.304254 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -51.874 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -740.855247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.855247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.256793 (E_RNA) where: Base-Base interactions energy: -509.406 where: short stacking energy: -217.707 Base-Backbone interact. energy: -1.346 local terms energy: -230.504776 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -61.411 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -689.206843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.206843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.481205 (E_RNA) where: Base-Base interactions energy: -482.089 where: short stacking energy: -200.639 Base-Backbone interact. energy: -0.879 local terms energy: -206.512891 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -53.965 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -706.004754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.004754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.925851 (E_RNA) where: Base-Base interactions energy: -491.287 where: short stacking energy: -219.709 Base-Backbone interact. energy: -2.351 local terms energy: -213.287827 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -696.623073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.623073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.714108 (E_RNA) where: Base-Base interactions energy: -488.672 where: short stacking energy: -197.085 Base-Backbone interact. energy: -0.291 local terms energy: -207.750963 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -634.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.825913 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -189.225 Base-Backbone interact. energy: -2.226 local terms energy: -185.040484 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -49.200 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -631.613521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.613521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.178389 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -191.987 Base-Backbone interact. energy: 1.157 local terms energy: -184.262927 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -47.772 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -621.280793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.280793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.970553 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -180.787 Base-Backbone interact. energy: -0.281 local terms energy: -181.784743 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -533.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359116 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.305 local terms energy: -164.524564 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -766.536771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.820512 (E_RNA) where: Base-Base interactions energy: -534.840 where: short stacking energy: -220.108 Base-Backbone interact. energy: -2.604 local terms energy: -229.376460 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -70.848 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -751.631214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.261023 (E_RNA) where: Base-Base interactions energy: -541.821 where: short stacking energy: -209.038 Base-Backbone interact. energy: -1.446 local terms energy: -208.994163 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -58.174 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -733.038899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.038899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.123439 (E_RNA) where: Base-Base interactions energy: -521.372 where: short stacking energy: -227.524 Base-Backbone interact. energy: -1.283 local terms energy: -211.468505 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -61.903 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -705.468019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.468019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.661765 (E_RNA) where: Base-Base interactions energy: -506.518 where: short stacking energy: -214.998 Base-Backbone interact. energy: -2.625 local terms energy: -197.518866 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -57.196 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -680.575179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.575179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.928463 (E_RNA) where: Base-Base interactions energy: -480.796 where: short stacking energy: -187.211 Base-Backbone interact. energy: -1.258 local terms energy: -198.874435 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -49.259 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -671.388855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.388855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.163378 (E_RNA) where: Base-Base interactions energy: -463.741 where: short stacking energy: -197.214 Base-Backbone interact. energy: -1.309 local terms energy: -207.113300 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -52.674 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -663.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.726397 (E_RNA) where: Base-Base interactions energy: -465.095 where: short stacking energy: -193.624 Base-Backbone interact. energy: -1.576 local terms energy: -197.055002 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -49.849 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: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -634.384322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.384322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.746974 (E_RNA) where: Base-Base interactions energy: -455.223 where: short stacking energy: -178.264 Base-Backbone interact. energy: -1.433 local terms energy: -180.090807 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -602.316744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628896 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -184.934 Base-Backbone interact. energy: -0.435 local terms energy: -170.022122 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -538.885530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.885530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487462 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -150.200 Base-Backbone interact. energy: -1.018 local terms energy: -154.695512 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -41.658 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -770.561078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.561078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.550997 (E_RNA) where: Base-Base interactions energy: -549.575 where: short stacking energy: -230.554 Base-Backbone interact. energy: -1.027 local terms energy: -220.949764 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -65.184 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -753.425514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.425514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.916943 (E_RNA) where: Base-Base interactions energy: -536.569 where: short stacking energy: -216.362 Base-Backbone interact. energy: -1.618 local terms energy: -216.729463 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -58.270 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -729.225870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.225870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.491149 (E_RNA) where: Base-Base interactions energy: -513.872 where: short stacking energy: -228.291 Base-Backbone interact. energy: -0.813 local terms energy: -214.806133 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -707.886034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.264697 (E_RNA) where: Base-Base interactions energy: -505.874 where: short stacking energy: -220.767 Base-Backbone interact. energy: -0.903 local terms energy: -201.488002 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -53.672 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: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -691.610168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.610168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.635699 (E_RNA) where: Base-Base interactions energy: -484.688 where: short stacking energy: -203.353 Base-Backbone interact. energy: 0.624 local terms energy: -208.571776 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -52.645 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -666.743535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.743535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.168175 (E_RNA) where: Base-Base interactions energy: -474.272 where: short stacking energy: -191.422 Base-Backbone interact. energy: 1.132 local terms energy: -194.028472 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -55.586 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -648.512486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.512486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.904590 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -183.454 Base-Backbone interact. energy: -0.937 local terms energy: -200.574462 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -47.372 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: 181 Temperature: 1.250000 Total energy: -643.261833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.261833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.619124 (E_RNA) where: Base-Base interactions energy: -458.994 where: short stacking energy: -187.783 Base-Backbone interact. energy: -2.349 local terms energy: -182.276464 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -45.186 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -625.878540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.878540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.092948 (E_RNA) where: Base-Base interactions energy: -459.651 where: short stacking energy: -189.441 Base-Backbone interact. energy: 2.962 local terms energy: -171.404509 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -554.234916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686178 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.815 local terms energy: -157.519629 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.451 (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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -767.945524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.945524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.100210 (E_RNA) where: Base-Base interactions energy: -541.597 where: short stacking energy: -224.339 Base-Backbone interact. energy: -0.592 local terms energy: -225.911031 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -736.274245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.274245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.678533 (E_RNA) where: Base-Base interactions energy: -514.019 where: short stacking energy: -211.630 Base-Backbone interact. energy: -0.745 local terms energy: -221.914449 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -63.017 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -721.032521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.032521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.164290 (E_RNA) where: Base-Base interactions energy: -515.241 where: short stacking energy: -220.484 Base-Backbone interact. energy: -1.404 local terms energy: -204.518660 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -722.244463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.244463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.460303 (E_RNA) where: Base-Base interactions energy: -501.251 where: short stacking energy: -210.507 Base-Backbone interact. energy: -0.999 local terms energy: -220.209974 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -61.560 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -676.609216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.609216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.859024 (E_RNA) where: Base-Base interactions energy: -466.934 where: short stacking energy: -191.023 Base-Backbone interact. energy: -2.488 local terms energy: -208.437179 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -49.775 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -672.694582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.694582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.812105 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -195.817 Base-Backbone interact. energy: -1.869 local terms energy: -207.635509 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -619.695309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.695309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099552 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -178.690 Base-Backbone interact. energy: -1.634 local terms energy: -182.730286 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -42.838 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -616.404210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.404210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.766330 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -167.849 Base-Backbone interact. energy: -1.706 local terms energy: -178.782519 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -35.829 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -616.928071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039274 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -184.382 Base-Backbone interact. energy: -1.214 local terms energy: -172.270077 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -42.939 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -562.603411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462550 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.957 local terms energy: -149.127476 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.859 (S_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: 183 Temperature: 0.900000 Total energy: -775.101085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.101085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.450463 (E_RNA) where: Base-Base interactions energy: -540.318 where: short stacking energy: -233.198 Base-Backbone interact. energy: -0.747 local terms energy: -234.385724 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -65.954 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -740.742676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.742676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.181623 (E_RNA) where: Base-Base interactions energy: -521.651 where: short stacking energy: -234.121 Base-Backbone interact. energy: -1.070 local terms energy: -218.460266 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -62.682 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -729.549897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.549897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.245654 (E_RNA) where: Base-Base interactions energy: -514.039 where: short stacking energy: -221.292 Base-Backbone interact. energy: -0.053 local terms energy: -216.153947 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -67.160 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -719.573455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.573455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.191190 (E_RNA) where: Base-Base interactions energy: -501.595 where: short stacking energy: -219.234 Base-Backbone interact. energy: -1.417 local terms energy: -217.179006 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -63.215 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -698.056974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.056974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.206060 (E_RNA) where: Base-Base interactions energy: -496.615 where: short stacking energy: -209.442 Base-Backbone interact. energy: -1.784 local terms energy: -199.807557 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -662.609127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.609127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.036251 (E_RNA) where: Base-Base interactions energy: -469.533 where: short stacking energy: -204.486 Base-Backbone interact. energy: -0.490 local terms energy: -193.013423 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -56.231 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -649.521590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.521590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.628836 (E_RNA) where: Base-Base interactions energy: -467.024 where: short stacking energy: -189.395 Base-Backbone interact. energy: -0.806 local terms energy: -181.799620 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -45.640 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -642.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.773036 (E_RNA) where: Base-Base interactions energy: -457.610 where: short stacking energy: -187.394 Base-Backbone interact. energy: -1.079 local terms energy: -185.084049 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -48.430 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -568.050343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456453 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -156.030 Base-Backbone interact. energy: -1.349 local terms energy: -164.687358 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -32.748 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: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -575.557029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759589 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.890 local terms energy: -176.410567 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -760.348998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.348998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.801605 (E_RNA) where: Base-Base interactions energy: -536.647 where: short stacking energy: -232.116 Base-Backbone interact. energy: 0.948 local terms energy: -226.102522 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -62.954 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: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -746.456906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.456906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.187329 (E_RNA) where: Base-Base interactions energy: -526.363 where: short stacking energy: -226.487 Base-Backbone interact. energy: -2.156 local terms energy: -218.667766 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -58.533 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -721.185721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.185721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.340967 (E_RNA) where: Base-Base interactions energy: -510.204 where: short stacking energy: -207.002 Base-Backbone interact. energy: -0.322 local terms energy: -210.814908 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -59.819 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -707.180712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.180712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.576449 (E_RNA) where: Base-Base interactions energy: -501.705 where: short stacking energy: -206.994 Base-Backbone interact. energy: -0.918 local terms energy: -204.952652 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -49.965 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -689.633807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.163495 (E_RNA) where: Base-Base interactions energy: -499.010 where: short stacking energy: -196.572 Base-Backbone interact. energy: 0.431 local terms energy: -191.584429 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -56.786 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -697.170432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.170432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.741799 (E_RNA) where: Base-Base interactions energy: -498.541 where: short stacking energy: -221.411 Base-Backbone interact. energy: -0.935 local terms energy: -198.265509 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -59.412 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -644.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.285029 (E_RNA) where: Base-Base interactions energy: -454.516 where: short stacking energy: -192.823 Base-Backbone interact. energy: -1.179 local terms energy: -189.589110 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -622.519535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.519535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.674492 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -176.815 Base-Backbone interact. energy: 0.118 local terms energy: -185.295197 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -621.847929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.847929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.123945 (E_RNA) where: Base-Base interactions energy: -456.475 where: short stacking energy: -176.350 Base-Backbone interact. energy: -1.520 local terms energy: -170.128303 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -576.756549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418880 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.587 local terms energy: -163.091844 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -45.041 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -767.082551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.082551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.046389 (E_RNA) where: Base-Base interactions energy: -542.544 where: short stacking energy: -230.653 Base-Backbone interact. energy: -0.653 local terms energy: -224.849987 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -63.188 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -754.028646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.028646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.722894 (E_RNA) where: Base-Base interactions energy: -538.659 where: short stacking energy: -225.884 Base-Backbone interact. energy: -0.600 local terms energy: -215.463850 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -61.574 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -730.667470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.667470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.025120 (E_RNA) where: Base-Base interactions energy: -509.552 where: short stacking energy: -225.403 Base-Backbone interact. energy: -0.622 local terms energy: -220.850748 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -57.486 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -695.096786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.096786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.727707 (E_RNA) where: Base-Base interactions energy: -490.397 where: short stacking energy: -208.336 Base-Backbone interact. energy: -0.662 local terms energy: -204.668823 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -731.011908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.011908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.261402 (E_RNA) where: Base-Base interactions energy: -529.003 where: short stacking energy: -223.663 Base-Backbone interact. energy: -1.123 local terms energy: -201.134907 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -54.885 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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -653.701289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.701289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.437427 (E_RNA) where: Base-Base interactions energy: -459.298 where: short stacking energy: -183.978 Base-Backbone interact. energy: -0.576 local terms energy: -194.564138 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.723 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -659.125490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.400968 (E_RNA) where: Base-Base interactions energy: -480.507 where: short stacking energy: -204.516 Base-Backbone interact. energy: -1.398 local terms energy: -177.496535 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -619.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.192247 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -189.629 Base-Backbone interact. energy: -0.261 local terms energy: -176.187214 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -39.543 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -590.110834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353001 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -177.780 Base-Backbone interact. energy: 3.130 local terms energy: -176.156737 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 5.242 (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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -581.298977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082582 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -184.557 Base-Backbone interact. energy: -0.233 local terms energy: -157.887495 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -51.094 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: 186 Temperature: 0.900000 Total energy: -765.435197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.435197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.213055 (E_RNA) where: Base-Base interactions energy: -529.278 where: short stacking energy: -229.768 Base-Backbone interact. energy: 0.017 local terms energy: -236.951385 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -64.879 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: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -731.185421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.185421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.565904 (E_RNA) where: Base-Base interactions energy: -514.618 where: short stacking energy: -216.269 Base-Backbone interact. energy: -1.432 local terms energy: -215.516213 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -55.202 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -734.790967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.614580 (E_RNA) where: Base-Base interactions energy: -520.463 where: short stacking energy: -215.069 Base-Backbone interact. energy: -0.523 local terms energy: -214.628715 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.824 (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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -702.895742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.895742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.045777 (E_RNA) where: Base-Base interactions energy: -488.178 where: short stacking energy: -204.603 Base-Backbone interact. energy: -0.945 local terms energy: -213.922294 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -58.025 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -705.004354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.004354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.743929 (E_RNA) where: Base-Base interactions energy: -492.162 where: short stacking energy: -205.665 Base-Backbone interact. energy: -0.376 local terms energy: -213.206026 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -55.795 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -680.838309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.838309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.629288 (E_RNA) where: Base-Base interactions energy: -479.734 where: short stacking energy: -192.330 Base-Backbone interact. energy: -1.138 local terms energy: -200.757277 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -48.366 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -645.581592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.581592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.055989 (E_RNA) where: Base-Base interactions energy: -463.947 where: short stacking energy: -189.163 Base-Backbone interact. energy: -0.799 local terms energy: -181.310509 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -52.058 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -633.303734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.303734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.837012 (E_RNA) where: Base-Base interactions energy: -453.393 where: short stacking energy: -187.674 Base-Backbone interact. energy: 0.426 local terms energy: -180.870028 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -47.752 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -591.912706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241680 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -191.467 Base-Backbone interact. energy: -0.643 local terms energy: -157.653652 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -50.399 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: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -580.860625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.147280 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -159.360 Base-Backbone interact. energy: 0.870 local terms energy: -166.401745 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -772.042924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.042924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.245900 (E_RNA) where: Base-Base interactions energy: -547.602 where: short stacking energy: -232.562 Base-Backbone interact. energy: -1.616 local terms energy: -224.028376 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -63.546 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -744.945810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.945810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.099528 (E_RNA) where: Base-Base interactions energy: -530.074 where: short stacking energy: -215.007 Base-Backbone interact. energy: -1.976 local terms energy: -213.050244 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -734.651877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.651877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.160000 (E_RNA) where: Base-Base interactions energy: -510.699 where: short stacking energy: -215.014 Base-Backbone interact. energy: -1.450 local terms energy: -223.010106 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -60.325 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -713.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.232122 (E_RNA) where: Base-Base interactions energy: -511.416 where: short stacking energy: -190.548 Base-Backbone interact. energy: -2.170 local terms energy: -200.646747 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -48.060 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: 187 Temperature: 1.100000 Total energy: -690.470438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.470438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.687457 (E_RNA) where: Base-Base interactions energy: -471.231 where: short stacking energy: -208.408 Base-Backbone interact. energy: -0.012 local terms energy: -219.444316 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -657.062446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.062446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.560127 (E_RNA) where: Base-Base interactions energy: -478.811 where: short stacking energy: -179.872 Base-Backbone interact. energy: -1.691 local terms energy: -178.058040 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -654.746714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.746714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.031749 (E_RNA) where: Base-Base interactions energy: -497.206 where: short stacking energy: -207.405 Base-Backbone interact. energy: -0.907 local terms energy: -156.919085 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.217 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: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -648.184300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.184300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.124735 (E_RNA) where: Base-Base interactions energy: -467.283 where: short stacking energy: -188.695 Base-Backbone interact. energy: -0.997 local terms energy: -180.844082 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -53.672 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -605.686744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940227 (E_RNA) where: Base-Base interactions energy: -454.105 where: short stacking energy: -187.244 Base-Backbone interact. energy: -0.624 local terms energy: -152.211888 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -39.644 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -577.261745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690865 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.709 local terms energy: -170.219094 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -42.612 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -762.383584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.383584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.016834 (E_RNA) where: Base-Base interactions energy: -530.634 where: short stacking energy: -228.934 Base-Backbone interact. energy: -0.851 local terms energy: -231.532291 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -64.265 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -761.081447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.081447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.197615 (E_RNA) where: Base-Base interactions energy: -535.871 where: short stacking energy: -233.760 Base-Backbone interact. energy: -2.387 local terms energy: -223.939192 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -63.475 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -723.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.921055 (E_RNA) where: Base-Base interactions energy: -515.496 where: short stacking energy: -226.366 Base-Backbone interact. energy: -1.908 local terms energy: -206.517068 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -54.022 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -714.098413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.098413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.892976 (E_RNA) where: Base-Base interactions energy: -497.689 where: short stacking energy: -188.271 Base-Backbone interact. energy: -2.871 local terms energy: -214.333506 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -47.934 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -641.012876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.012876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.753166 (E_RNA) where: Base-Base interactions energy: -463.820 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.792 local terms energy: -177.141543 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -47.110 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -667.984069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.984069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.200334 (E_RNA) where: Base-Base interactions energy: -471.331 where: short stacking energy: -190.945 Base-Backbone interact. energy: -0.435 local terms energy: -196.433496 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.209 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -656.017203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.017203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.365343 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -212.588 Base-Backbone interact. energy: -0.495 local terms energy: -176.740634 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -52.301 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -629.966619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.966619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.481261 (E_RNA) where: Base-Base interactions energy: -458.676 where: short stacking energy: -184.594 Base-Backbone interact. energy: 1.252 local terms energy: -175.056441 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -598.102901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449238 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.199 local terms energy: -175.712782 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -40.157 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -574.330598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141809 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.951 local terms energy: -147.318440 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -29.133 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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -771.901455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.901455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.848464 (E_RNA) where: Base-Base interactions energy: -543.128 where: short stacking energy: -235.843 Base-Backbone interact. energy: -0.039 local terms energy: -229.681137 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -67.028 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: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -753.617104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.617104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.544545 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -220.069 Base-Backbone interact. energy: -1.019 local terms energy: -223.200566 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -724.580047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.580047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009805 (E_RNA) where: Base-Base interactions energy: -518.783 where: short stacking energy: -231.290 Base-Backbone interact. energy: -2.234 local terms energy: -203.992131 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -56.561 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -725.076194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.076194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.668698 (E_RNA) where: Base-Base interactions energy: -514.633 where: short stacking energy: -212.309 Base-Backbone interact. energy: -1.094 local terms energy: -209.941455 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -52.422 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -671.485786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.485786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.833944 (E_RNA) where: Base-Base interactions energy: -472.595 where: short stacking energy: -197.631 Base-Backbone interact. energy: -0.554 local terms energy: -198.684991 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -51.425 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -670.279288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.279288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.450119 (E_RNA) where: Base-Base interactions energy: -482.382 where: short stacking energy: -204.204 Base-Backbone interact. energy: -0.485 local terms energy: -189.583400 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -656.642258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.642258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.808035 (E_RNA) where: Base-Base interactions energy: -485.499 where: short stacking energy: -202.663 Base-Backbone interact. energy: -0.592 local terms energy: -170.716693 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -635.076304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.076304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.910706 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -183.649 Base-Backbone interact. energy: -1.624 local terms energy: -192.350548 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.207 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -602.244334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.244334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.531568 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -164.679 Base-Backbone interact. energy: 1.192 local terms energy: -186.799614 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -561.151372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556234 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.643 local terms energy: -161.022997 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -41.444 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -768.933570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.933570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.672511 (E_RNA) where: Base-Base interactions energy: -541.819 where: short stacking energy: -236.611 Base-Backbone interact. energy: 0.740 local terms energy: -229.594296 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -763.926674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.926674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.584439 (E_RNA) where: Base-Base interactions energy: -549.380 where: short stacking energy: -233.746 Base-Backbone interact. energy: -1.896 local terms energy: -213.308369 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -61.494 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -752.596489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.596489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.814183 (E_RNA) where: Base-Base interactions energy: -535.710 where: short stacking energy: -220.938 Base-Backbone interact. energy: -0.742 local terms energy: -216.362248 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -53.670 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -718.767882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.767882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.646550 (E_RNA) where: Base-Base interactions energy: -523.094 where: short stacking energy: -213.211 Base-Backbone interact. energy: -0.425 local terms energy: -196.127204 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -55.446 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -679.390347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.390347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.695814 (E_RNA) where: Base-Base interactions energy: -474.026 where: short stacking energy: -190.034 Base-Backbone interact. energy: -1.001 local terms energy: -204.669079 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -47.740 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -648.358905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.358905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.185628 (E_RNA) where: Base-Base interactions energy: -448.626 where: short stacking energy: -183.556 Base-Backbone interact. energy: -0.676 local terms energy: -199.883746 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -47.298 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -638.656269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.656269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.027344 (E_RNA) where: Base-Base interactions energy: -457.348 where: short stacking energy: -173.334 Base-Backbone interact. energy: -1.389 local terms energy: -180.290644 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -42.111 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -613.800816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.800816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.160929 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -178.845 Base-Backbone interact. energy: 0.026 local terms energy: -181.533688 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -47.497 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -585.069924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382662 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -182.343 Base-Backbone interact. energy: -0.211 local terms energy: -168.995375 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.277 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -538.077653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991136 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -155.664 Base-Backbone interact. energy: 0.255 local terms energy: -141.704438 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -35.141 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -768.924703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.924703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.923472 (E_RNA) where: Base-Base interactions energy: -536.710 where: short stacking energy: -217.381 Base-Backbone interact. energy: -2.873 local terms energy: -230.340375 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -63.253 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -742.921919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.921919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.449713 (E_RNA) where: Base-Base interactions energy: -534.210 where: short stacking energy: -219.600 Base-Backbone interact. energy: -2.909 local terms energy: -207.330928 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -748.539411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.539411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.989539 (E_RNA) where: Base-Base interactions energy: -530.894 where: short stacking energy: -217.241 Base-Backbone interact. energy: -1.545 local terms energy: -216.550757 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -52.106 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -690.444436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.444436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.478121 (E_RNA) where: Base-Base interactions energy: -490.501 where: short stacking energy: -203.770 Base-Backbone interact. energy: -3.498 local terms energy: -196.479200 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -47.294 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -696.022162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.022162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.664480 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -195.777 Base-Backbone interact. energy: -1.993 local terms energy: -221.437355 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -56.795 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -670.477570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.477570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.101452 (E_RNA) where: Base-Base interactions energy: -466.710 where: short stacking energy: -203.658 Base-Backbone interact. energy: -0.892 local terms energy: -203.500048 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -57.726 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -658.818325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.818325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.785524 (E_RNA) where: Base-Base interactions energy: -475.467 where: short stacking energy: -203.163 Base-Backbone interact. energy: -0.614 local terms energy: -183.705363 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -53.370 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -639.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.822128 (E_RNA) where: Base-Base interactions energy: -457.751 where: short stacking energy: -188.490 Base-Backbone interact. energy: -1.967 local terms energy: -181.104442 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -583.318606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194824 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -168.394 Base-Backbone interact. energy: 0.151 local terms energy: -163.108124 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -35.844 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -573.245276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.536568 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -159.200 Base-Backbone interact. energy: -1.062 local terms energy: -165.475285 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -779.519912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.519912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.513772 (E_RNA) where: Base-Base interactions energy: -544.779 where: short stacking energy: -228.434 Base-Backbone interact. energy: -3.642 local terms energy: -232.092807 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -66.488 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -733.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.490886 (E_RNA) where: Base-Base interactions energy: -517.479 where: short stacking energy: -211.457 Base-Backbone interact. energy: -0.603 local terms energy: -216.408966 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -56.111 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: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -726.091054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.091054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.837622 (E_RNA) where: Base-Base interactions energy: -507.919 where: short stacking energy: -228.015 Base-Backbone interact. energy: -0.420 local terms energy: -218.498132 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -64.563 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: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -732.319272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.319272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.899073 (E_RNA) where: Base-Base interactions energy: -518.427 where: short stacking energy: -212.836 Base-Backbone interact. energy: -0.682 local terms energy: -213.790018 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -60.379 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -682.937896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.937896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.489208 (E_RNA) where: Base-Base interactions energy: -493.321 where: short stacking energy: -210.076 Base-Backbone interact. energy: -0.959 local terms energy: -189.208352 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -59.329 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -658.861167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.861167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.053979 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -204.176 Base-Backbone interact. energy: 2.945 local terms energy: -194.602578 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -54.479 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -646.692004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.692004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.953715 (E_RNA) where: Base-Base interactions energy: -453.422 where: short stacking energy: -181.361 Base-Backbone interact. energy: 1.431 local terms energy: -194.962976 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -626.234644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.234644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.142126 (E_RNA) where: Base-Base interactions energy: -454.645 where: short stacking energy: -182.211 Base-Backbone interact. energy: -1.157 local terms energy: -172.340101 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -584.995105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063649 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -164.376 Base-Backbone interact. energy: 0.233 local terms energy: -173.238357 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -39.265 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -562.101106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381517 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.791 local terms energy: -152.709824 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -764.451785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.451785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.974121 (E_RNA) where: Base-Base interactions energy: -534.695 where: short stacking energy: -229.473 Base-Backbone interact. energy: -1.837 local terms energy: -229.442530 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -59.947 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: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -765.845301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.845301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.220282 (E_RNA) where: Base-Base interactions energy: -539.789 where: short stacking energy: -213.572 Base-Backbone interact. energy: -0.670 local terms energy: -225.760772 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -61.603 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -727.211493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.211493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.534642 (E_RNA) where: Base-Base interactions energy: -525.237 where: short stacking energy: -228.131 Base-Backbone interact. energy: -0.340 local terms energy: -201.958006 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -59.574 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -735.478666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.478666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.022452 (E_RNA) where: Base-Base interactions energy: -524.811 where: short stacking energy: -220.530 Base-Backbone interact. energy: -0.405 local terms energy: -210.806751 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -58.202 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -678.616137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.616137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.819241 (E_RNA) where: Base-Base interactions energy: -483.466 where: short stacking energy: -193.821 Base-Backbone interact. energy: -1.333 local terms energy: -194.019910 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -50.725 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -630.614988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.614988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.041477 (E_RNA) where: Base-Base interactions energy: -455.416 where: short stacking energy: -195.407 Base-Backbone interact. energy: -2.571 local terms energy: -173.054444 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -45.742 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -644.482353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.482353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.329115 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -190.618 Base-Backbone interact. energy: -1.609 local terms energy: -199.656353 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -44.345 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -632.012973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.012973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.526863 (E_RNA) where: Base-Base interactions energy: -448.085 where: short stacking energy: -180.844 Base-Backbone interact. energy: -1.624 local terms energy: -184.818587 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -44.201 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -589.050179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223361 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -175.995 Base-Backbone interact. energy: 0.405 local terms energy: -167.780040 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -40.735 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -551.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.107547 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -154.813 Base-Backbone interact. energy: -1.503 local terms energy: -173.535715 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -774.015268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.015268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.384390 (E_RNA) where: Base-Base interactions energy: -546.448 where: short stacking energy: -223.257 Base-Backbone interact. energy: -2.709 local terms energy: -225.227332 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -57.143 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: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -755.586108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.586108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.226728 (E_RNA) where: Base-Base interactions energy: -533.214 where: short stacking energy: -219.942 Base-Backbone interact. energy: 0.098 local terms energy: -224.111074 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -732.389245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.389245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.692429 (E_RNA) where: Base-Base interactions energy: -518.263 where: short stacking energy: -215.283 Base-Backbone interact. energy: -0.594 local terms energy: -213.835643 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -58.978 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -745.837712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.837712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.260163 (E_RNA) where: Base-Base interactions energy: -525.508 where: short stacking energy: -228.586 Base-Backbone interact. energy: -1.497 local terms energy: -219.255311 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -66.083 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -684.166490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.166490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.673422 (E_RNA) where: Base-Base interactions energy: -485.941 where: short stacking energy: -205.619 Base-Backbone interact. energy: -1.656 local terms energy: -197.077020 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -53.241 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -627.873545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.873545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.223465 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -184.589 Base-Backbone interact. energy: -1.485 local terms energy: -189.325603 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -647.158207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.158207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.960082 (E_RNA) where: Base-Base interactions energy: -457.279 where: short stacking energy: -195.943 Base-Backbone interact. energy: -0.742 local terms energy: -190.938904 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -632.719858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.719858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.063404 (E_RNA) where: Base-Base interactions energy: -447.555 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.221 local terms energy: -185.287047 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -41.636 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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -571.347721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278992 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.876 local terms energy: -175.284326 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -570.976059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654136 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -145.106 Base-Backbone interact. energy: -1.109 local terms energy: -164.651516 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -36.020 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -776.545397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.545397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.330329 (E_RNA) where: Base-Base interactions energy: -552.987 where: short stacking energy: -228.223 Base-Backbone interact. energy: -0.250 local terms energy: -224.093286 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -63.145 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -748.556925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.556925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.663527 (E_RNA) where: Base-Base interactions energy: -533.243 where: short stacking energy: -220.632 Base-Backbone interact. energy: -1.435 local terms energy: -213.986090 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -55.891 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -726.706806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.706806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.816268 (E_RNA) where: Base-Base interactions energy: -497.838 where: short stacking energy: -205.002 Base-Backbone interact. energy: -3.834 local terms energy: -226.143800 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -59.149 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -696.978585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.978585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.883988 (E_RNA) where: Base-Base interactions energy: -492.990 where: short stacking energy: -217.579 Base-Backbone interact. energy: -1.419 local terms energy: -203.474691 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -53.388 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: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -703.009512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.009512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.214414 (E_RNA) where: Base-Base interactions energy: -501.433 where: short stacking energy: -208.911 Base-Backbone interact. energy: -2.860 local terms energy: -198.921887 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -54.860 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -662.267262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.267262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.922763 (E_RNA) where: Base-Base interactions energy: -458.969 where: short stacking energy: -195.972 Base-Backbone interact. energy: -2.269 local terms energy: -201.684643 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -44.595 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -656.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.272890 (E_RNA) where: Base-Base interactions energy: -454.480 where: short stacking energy: -186.839 Base-Backbone interact. energy: -2.102 local terms energy: -199.690724 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -623.862127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.862127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.151327 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -184.400 Base-Backbone interact. energy: -0.920 local terms energy: -177.435861 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -588.961546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878644 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -174.127 Base-Backbone interact. energy: 1.635 local terms energy: -176.581450 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -564.981083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864461 (E_RNA) where: Base-Base interactions energy: -402.388 where: short stacking energy: -162.582 Base-Backbone interact. energy: 1.570 local terms energy: -165.046728 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -36.944 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -789.469010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.469010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.885588 (E_RNA) where: Base-Base interactions energy: -566.746 where: short stacking energy: -237.413 Base-Backbone interact. energy: 0.871 local terms energy: -224.010727 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -60.835 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -752.705579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.705579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.880323 (E_RNA) where: Base-Base interactions energy: -527.796 where: short stacking energy: -226.947 Base-Backbone interact. energy: -2.751 local terms energy: -222.333340 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -60.271 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -714.939142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.939142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.235522 (E_RNA) where: Base-Base interactions energy: -506.915 where: short stacking energy: -223.474 Base-Backbone interact. energy: -0.215 local terms energy: -208.105970 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -58.902 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -727.658344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.658344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.149107 (E_RNA) where: Base-Base interactions energy: -515.393 where: short stacking energy: -224.937 Base-Backbone interact. energy: -1.563 local terms energy: -212.193808 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -58.252 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -690.223344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.223344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.092498 (E_RNA) where: Base-Base interactions energy: -478.810 where: short stacking energy: -212.035 Base-Backbone interact. energy: -0.837 local terms energy: -213.445586 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -667.877456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.877456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.226515 (E_RNA) where: Base-Base interactions energy: -470.909 where: short stacking energy: -190.769 Base-Backbone interact. energy: 0.574 local terms energy: -197.891664 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -50.193 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -646.149618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.149618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.932998 (E_RNA) where: Base-Base interactions energy: -461.985 where: short stacking energy: -199.544 Base-Backbone interact. energy: -0.546 local terms energy: -184.401912 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -54.439 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -598.739562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.739562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990817 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -162.419 Base-Backbone interact. energy: -1.418 local terms energy: -164.067459 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -25.935 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -597.440077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016756 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.430 local terms energy: -176.129207 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -48.825 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -563.900686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940625 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.519 local terms energy: -157.449182 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -35.227 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -762.566139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.015890 (E_RNA) where: Base-Base interactions energy: -559.167 where: short stacking energy: -229.747 Base-Backbone interact. energy: -0.285 local terms energy: -203.563874 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -59.017 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -754.613147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.613147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.919198 (E_RNA) where: Base-Base interactions energy: -530.754 where: short stacking energy: -226.271 Base-Backbone interact. energy: -0.383 local terms energy: -223.781975 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -60.321 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -725.281774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.281774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.479938 (E_RNA) where: Base-Base interactions energy: -504.913 where: short stacking energy: -216.854 Base-Backbone interact. energy: -0.291 local terms energy: -220.276142 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -61.991 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: 197 Temperature: 1.050000 Total energy: -715.067032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.067032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.859039 (E_RNA) where: Base-Base interactions energy: -516.110 where: short stacking energy: -209.390 Base-Backbone interact. energy: 0.923 local terms energy: -200.672826 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -56.652 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: 197 Temperature: 1.100000 Total energy: -676.400230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.400230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.976031 (E_RNA) where: Base-Base interactions energy: -472.435 where: short stacking energy: -200.682 Base-Backbone interact. energy: -0.205 local terms energy: -204.335713 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -52.963 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -676.728344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.728344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.308379 (E_RNA) where: Base-Base interactions energy: -487.387 where: short stacking energy: -196.131 Base-Backbone interact. energy: -1.449 local terms energy: -188.472064 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.461 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -636.783908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.783908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.540992 (E_RNA) where: Base-Base interactions energy: -468.669 where: short stacking energy: -194.718 Base-Backbone interact. energy: -0.670 local terms energy: -168.201732 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. 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: -613.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.674267 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -179.061 Base-Backbone interact. energy: -1.002 local terms energy: -175.734929 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -41.998 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -601.925296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.578618 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -171.818 Base-Backbone interact. energy: 0.428 local terms energy: -170.373475 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -43.600 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: 197 Temperature: 1.350000 Total energy: -607.336752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.072690 (E_RNA) where: Base-Base interactions energy: -449.240 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.876 local terms energy: -157.956368 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -772.187409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.187409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.885148 (E_RNA) where: Base-Base interactions energy: -553.933 where: short stacking energy: -225.745 Base-Backbone interact. energy: 1.061 local terms energy: -220.013284 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -64.375 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -751.876014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.876014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.691388 (E_RNA) where: Base-Base interactions energy: -520.779 where: short stacking energy: -221.607 Base-Backbone interact. energy: 0.100 local terms energy: -233.012551 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -727.144998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.144998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.936325 (E_RNA) where: Base-Base interactions energy: -503.805 where: short stacking energy: -216.696 Base-Backbone interact. energy: -1.531 local terms energy: -222.600555 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -57.147 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -714.290923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.290923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.663944 (E_RNA) where: Base-Base interactions energy: -496.510 where: short stacking energy: -207.002 Base-Backbone interact. energy: -1.433 local terms energy: -217.720628 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -52.836 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -692.509850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.509850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.117648 (E_RNA) where: Base-Base interactions energy: -477.833 where: short stacking energy: -210.164 Base-Backbone interact. energy: -0.023 local terms energy: -215.260834 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -58.596 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -638.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.602294 (E_RNA) where: Base-Base interactions energy: -473.425 where: short stacking energy: -188.446 Base-Backbone interact. energy: -1.673 local terms energy: -163.504482 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.996 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -654.250497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.250497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.969077 (E_RNA) where: Base-Base interactions energy: -452.781 where: short stacking energy: -189.301 Base-Backbone interact. energy: -0.454 local terms energy: -201.734528 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -604.071259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.071259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835287 (E_RNA) where: Base-Base interactions energy: -451.374 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.637 local terms energy: -152.824432 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.035 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -592.289797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737278 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.548 local terms energy: -179.293789 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -43.079 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -586.373688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763663 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.210 local terms energy: -177.022474 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -43.826 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -769.868243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.868243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.010293 (E_RNA) where: Base-Base interactions energy: -541.925 where: short stacking energy: -198.147 Base-Backbone interact. energy: -0.499 local terms energy: -227.586666 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -746.124438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.124438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.151348 (E_RNA) where: Base-Base interactions energy: -522.218 where: short stacking energy: -229.841 Base-Backbone interact. energy: -1.138 local terms energy: -223.795492 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -728.260458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.260458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.492180 (E_RNA) where: Base-Base interactions energy: -517.629 where: short stacking energy: -213.996 Base-Backbone interact. energy: -0.049 local terms energy: -210.814678 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -706.284049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.284049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.437759 (E_RNA) where: Base-Base interactions energy: -506.365 where: short stacking energy: -216.166 Base-Backbone interact. energy: -0.419 local terms energy: -200.654095 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -49.263 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: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -689.078237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.078237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.878273 (E_RNA) where: Base-Base interactions energy: -468.283 where: short stacking energy: -204.148 Base-Backbone interact. energy: -0.978 local terms energy: -220.617111 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -57.110 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -661.115328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.115328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.898369 (E_RNA) where: Base-Base interactions energy: -480.944 where: short stacking energy: -192.365 Base-Backbone interact. energy: -0.738 local terms energy: -182.217101 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -642.912374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.912374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.497530 (E_RNA) where: Base-Base interactions energy: -453.387 where: short stacking energy: -187.661 Base-Backbone interact. energy: -0.979 local terms energy: -189.131687 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.534 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -640.870563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.870563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.466497 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -201.664 Base-Backbone interact. energy: -0.058 local terms energy: -191.165288 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -51.507 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: 199 Temperature: 1.300000 Total energy: -597.896848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062787 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.565 local terms energy: -166.640071 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -42.046 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -583.906709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.906709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703550 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -175.958 Base-Backbone interact. energy: -0.246 local terms energy: -157.659092 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.055 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -775.170037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.170037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.021900 (E_RNA) where: Base-Base interactions energy: -552.166 where: short stacking energy: -227.695 Base-Backbone interact. energy: -2.860 local terms energy: -220.995873 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -61.403 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -734.371492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.371492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.636480 (E_RNA) where: Base-Base interactions energy: -510.878 where: short stacking energy: -216.674 Base-Backbone interact. energy: -0.306 local terms energy: -223.452472 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -59.595 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -741.403259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.403259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.676812 (E_RNA) where: Base-Base interactions energy: -520.503 where: short stacking energy: -216.916 Base-Backbone interact. energy: -2.378 local terms energy: -218.795679 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -60.794 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -724.781490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.781490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.975029 (E_RNA) where: Base-Base interactions energy: -509.474 where: short stacking energy: -220.547 Base-Backbone interact. energy: 0.174 local terms energy: -215.675878 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -677.061703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.061703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.431514 (E_RNA) where: Base-Base interactions energy: -482.922 where: short stacking energy: -207.496 Base-Backbone interact. energy: -2.209 local terms energy: -192.300801 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -55.456 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -688.436584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.436584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.753119 (E_RNA) where: Base-Base interactions energy: -500.266 where: short stacking energy: -215.633 Base-Backbone interact. energy: 2.782 local terms energy: -191.268543 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -56.598 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -647.147160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.147160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.645958 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.311 local terms energy: -199.763659 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -48.278 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -607.971032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.545255 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -170.740 Base-Backbone interact. energy: 0.230 local terms energy: -180.984487 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -38.939 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -609.552403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.299166 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -181.155 Base-Backbone interact. energy: 7.599 local terms energy: -185.516510 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -599.250941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809699 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.659 local terms energy: -157.482780 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -43.093 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -768.178168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.178168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.912424 (E_RNA) where: Base-Base interactions energy: -544.108 where: short stacking energy: -222.372 Base-Backbone interact. energy: -1.651 local terms energy: -223.152998 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -61.971 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -751.971125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.971125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.322481 (E_RNA) where: Base-Base interactions energy: -541.537 where: short stacking energy: -238.834 Base-Backbone interact. energy: -1.389 local terms energy: -209.396290 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -63.927 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: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -735.431102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.431102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.616262 (E_RNA) where: Base-Base interactions energy: -506.250 where: short stacking energy: -203.330 Base-Backbone interact. energy: -1.029 local terms energy: -228.337853 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -58.185 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -715.106777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.106777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.368596 (E_RNA) where: Base-Base interactions energy: -500.816 where: short stacking energy: -204.098 Base-Backbone interact. energy: -0.308 local terms energy: -214.244691 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -695.949264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.949264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.609811 (E_RNA) where: Base-Base interactions energy: -494.166 where: short stacking energy: -191.005 Base-Backbone interact. energy: -2.130 local terms energy: -200.313295 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -49.828 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -687.320009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.320009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.757867 (E_RNA) where: Base-Base interactions energy: -498.398 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.273 local terms energy: -189.086794 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -55.161 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -635.761865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.761865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.316553 (E_RNA) where: Base-Base interactions energy: -448.154 where: short stacking energy: -191.650 Base-Backbone interact. energy: -1.571 local terms energy: -186.591635 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -52.680 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -607.939261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969570 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -177.975 Base-Backbone interact. energy: 0.642 local terms energy: -174.051741 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -42.219 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: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -594.170825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034991 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.994 local terms energy: -173.635233 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -36.865 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: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -589.960293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431722 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.720 local terms energy: -182.672862 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -768.610709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.610709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.140958 (E_RNA) where: Base-Base interactions energy: -540.901 where: short stacking energy: -212.126 Base-Backbone interact. energy: -0.967 local terms energy: -227.272498 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -60.887 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -760.654296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.654296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.948794 (E_RNA) where: Base-Base interactions energy: -532.942 where: short stacking energy: -231.105 Base-Backbone interact. energy: -1.657 local terms energy: -226.349484 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -64.835 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -716.897597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.897597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.512869 (E_RNA) where: Base-Base interactions energy: -500.088 where: short stacking energy: -210.257 Base-Backbone interact. energy: 0.728 local terms energy: -218.153157 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -57.330 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -712.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.347722 (E_RNA) where: Base-Base interactions energy: -501.164 where: short stacking energy: -223.088 Base-Backbone interact. energy: -0.501 local terms energy: -210.682444 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -700.730863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.730863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.357986 (E_RNA) where: Base-Base interactions energy: -490.937 where: short stacking energy: -205.740 Base-Backbone interact. energy: -1.349 local terms energy: -209.071732 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -691.235309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.235309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.747904 (E_RNA) where: Base-Base interactions energy: -490.004 where: short stacking energy: -196.874 Base-Backbone interact. energy: -1.340 local terms energy: -200.403584 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -56.771 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -646.884989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.884989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.833727 (E_RNA) where: Base-Base interactions energy: -450.964 where: short stacking energy: -181.623 Base-Backbone interact. energy: -0.838 local terms energy: -196.031347 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -51.790 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -610.770956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.770956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.606591 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -175.436 Base-Backbone interact. energy: 0.311 local terms energy: -183.940342 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -42.820 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -602.024347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203007 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -179.013 Base-Backbone interact. energy: 0.415 local terms energy: -180.247954 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -46.445 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -591.646331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561134 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.519 local terms energy: -164.491835 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -35.816 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -762.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.699716 (E_RNA) where: Base-Base interactions energy: -540.967 where: short stacking energy: -219.715 Base-Backbone interact. energy: 2.860 local terms energy: -224.592851 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -58.392 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -759.774352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.774352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.854095 (E_RNA) where: Base-Base interactions energy: -539.775 where: short stacking energy: -213.213 Base-Backbone interact. energy: -2.845 local terms energy: -217.233637 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -719.526783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.526783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.003054 (E_RNA) where: Base-Base interactions energy: -500.495 where: short stacking energy: -214.370 Base-Backbone interact. energy: -0.821 local terms energy: -218.686866 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -62.266 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -700.896090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.896090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.792475 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -210.647 Base-Backbone interact. energy: 1.181 local terms energy: -214.359569 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -58.262 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -699.228514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.228514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.621153 (E_RNA) where: Base-Base interactions energy: -493.845 where: short stacking energy: -206.315 Base-Backbone interact. energy: -3.349 local terms energy: -202.427201 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -54.542 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -672.349124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.349124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.493045 (E_RNA) where: Base-Base interactions energy: -488.482 where: short stacking energy: -200.435 Base-Backbone interact. energy: 1.178 local terms energy: -185.189102 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -656.989811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.989811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.666216 (E_RNA) where: Base-Base interactions energy: -462.858 where: short stacking energy: -207.198 Base-Backbone interact. energy: 0.554 local terms energy: -195.361784 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -55.994 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -592.504222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029265 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.538 local terms energy: -166.598864 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -42.445 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -595.256942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939553 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.773 local terms energy: -175.467982 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -34.564 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -565.890079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337175 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -153.525 Base-Backbone interact. energy: 0.689 local terms energy: -176.518893 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -764.986088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.986088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.065411 (E_RNA) where: Base-Base interactions energy: -545.649 where: short stacking energy: -224.763 Base-Backbone interact. energy: -0.808 local terms energy: -218.608399 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -767.334444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.334444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.674780 (E_RNA) where: Base-Base interactions energy: -559.658 where: short stacking energy: -226.723 Base-Backbone interact. energy: -0.792 local terms energy: -207.224839 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -59.563 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -727.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.053891 (E_RNA) where: Base-Base interactions energy: -512.737 where: short stacking energy: -217.239 Base-Backbone interact. energy: -1.369 local terms energy: -213.948132 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -716.414635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.414635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.726457 (E_RNA) where: Base-Base interactions energy: -509.581 where: short stacking energy: -213.747 Base-Backbone interact. energy: -1.310 local terms energy: -206.835670 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -677.229211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.229211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.667599 (E_RNA) where: Base-Base interactions energy: -477.872 where: short stacking energy: -199.006 Base-Backbone interact. energy: -1.272 local terms energy: -198.523076 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -52.356 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -677.874691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.874691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.782028 (E_RNA) where: Base-Base interactions energy: -490.888 where: short stacking energy: -194.721 Base-Backbone interact. energy: -0.984 local terms energy: -187.909789 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 1.907 (S_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: 204 Temperature: 1.200000 Total energy: -671.382521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.382521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.167507 (E_RNA) where: Base-Base interactions energy: -478.523 where: short stacking energy: -205.553 Base-Backbone interact. energy: -0.118 local terms energy: -193.526011 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -48.735 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -606.887882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089965 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -177.314 Base-Backbone interact. energy: -1.418 local terms energy: -181.638180 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -595.825107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166646 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.546 local terms energy: -171.109471 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -31.383 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -583.962169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554211 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -177.036 Base-Backbone interact. energy: -0.038 local terms energy: -169.014069 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -41.792 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -774.070400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.070400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.254393 (E_RNA) where: Base-Base interactions energy: -547.719 where: short stacking energy: -237.591 Base-Backbone interact. energy: -1.670 local terms energy: -224.865371 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -60.861 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -759.357888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.357888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.893318 (E_RNA) where: Base-Base interactions energy: -538.979 where: short stacking energy: -231.627 Base-Backbone interact. energy: 0.231 local terms energy: -221.145256 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -58.726 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -721.175104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.175104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.576272 (E_RNA) where: Base-Base interactions energy: -503.843 where: short stacking energy: -203.176 Base-Backbone interact. energy: -0.660 local terms energy: -217.073535 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -61.307 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -720.229104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.229104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.549575 (E_RNA) where: Base-Base interactions energy: -521.015 where: short stacking energy: -224.168 Base-Backbone interact. energy: -0.654 local terms energy: -199.880193 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 1.320 (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: 205 Temperature: 1.100000 Total energy: -657.752590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.752590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.369225 (E_RNA) where: Base-Base interactions energy: -465.940 where: short stacking energy: -201.083 Base-Backbone interact. energy: 0.389 local terms energy: -192.817656 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -52.372 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -693.070904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.070904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.541744 (E_RNA) where: Base-Base interactions energy: -503.569 where: short stacking energy: -209.925 Base-Backbone interact. energy: 4.362 local terms energy: -194.335514 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -663.947655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.947655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.775680 (E_RNA) where: Base-Base interactions energy: -475.516 where: short stacking energy: -185.607 Base-Backbone interact. energy: -1.082 local terms energy: -189.177337 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -601.288078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231152 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -183.770 Base-Backbone interact. energy: 0.048 local terms energy: -177.768352 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -575.496215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990935 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.653 local terms energy: -167.073416 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -569.202596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.202596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642574 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -160.550 Base-Backbone interact. energy: -1.383 local terms energy: -159.428659 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -37.230 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -781.521667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.521667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.814733 (E_RNA) where: Base-Base interactions energy: -558.574 where: short stacking energy: -232.621 Base-Backbone interact. energy: -1.529 local terms energy: -222.710920 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -61.775 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -759.965644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.965644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.247634 (E_RNA) where: Base-Base interactions energy: -538.005 where: short stacking energy: -228.670 Base-Backbone interact. energy: 0.369 local terms energy: -222.611112 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -62.954 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -751.625214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.625214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.826353 (E_RNA) where: Base-Base interactions energy: -541.190 where: short stacking energy: -233.767 Base-Backbone interact. energy: -0.519 local terms energy: -210.116657 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -58.481 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: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -721.133194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.492508 (E_RNA) where: Base-Base interactions energy: -505.645 where: short stacking energy: -217.560 Base-Backbone interact. energy: 0.321 local terms energy: -216.168430 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -60.368 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -683.235571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.235571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.485192 (E_RNA) where: Base-Base interactions energy: -499.118 where: short stacking energy: -206.500 Base-Backbone interact. energy: -0.711 local terms energy: -183.655750 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -54.262 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -662.896397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.896397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.389249 (E_RNA) where: Base-Base interactions energy: -476.003 where: short stacking energy: -194.079 Base-Backbone interact. energy: -0.076 local terms energy: -187.309802 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -51.053 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -686.970298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.970298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.871317 (E_RNA) where: Base-Base interactions energy: -476.961 where: short stacking energy: -196.725 Base-Backbone interact. energy: -1.346 local terms energy: -210.564520 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -637.013832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.013832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.651752 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -191.903 Base-Backbone interact. energy: -1.988 local terms energy: -182.606762 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -51.908 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -608.185241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501040 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -179.354 Base-Backbone interact. energy: -1.124 local terms energy: -174.448494 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -44.761 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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -551.965267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.965267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335234 (E_RNA) where: Base-Base interactions energy: -375.050 where: short stacking energy: -148.832 Base-Backbone interact. energy: 0.108 local terms energy: -180.392902 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -766.282159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.282159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.514511 (E_RNA) where: Base-Base interactions energy: -534.783 where: short stacking energy: -226.298 Base-Backbone interact. energy: -1.279 local terms energy: -230.452865 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -750.814351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.814351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.908059 (E_RNA) where: Base-Base interactions energy: -524.067 where: short stacking energy: -222.099 Base-Backbone interact. energy: 0.307 local terms energy: -227.147626 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -745.222033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.222033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.554856 (E_RNA) where: Base-Base interactions energy: -532.461 where: short stacking energy: -221.004 Base-Backbone interact. energy: -1.292 local terms energy: -211.802024 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -58.228 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -713.358277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.358277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.787603 (E_RNA) where: Base-Base interactions energy: -515.959 where: short stacking energy: -206.883 Base-Backbone interact. energy: 0.089 local terms energy: -197.916818 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -60.220 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -707.008362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.008362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.333532 (E_RNA) where: Base-Base interactions energy: -508.157 where: short stacking energy: -209.094 Base-Backbone interact. energy: -0.035 local terms energy: -199.142069 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -59.522 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -694.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.219265 (E_RNA) where: Base-Base interactions energy: -494.477 where: short stacking energy: -200.581 Base-Backbone interact. energy: -2.562 local terms energy: -200.180789 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -49.552 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -637.048673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.048673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.327393 (E_RNA) where: Base-Base interactions energy: -451.455 where: short stacking energy: -186.364 Base-Backbone interact. energy: 1.113 local terms energy: -187.985244 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -54.080 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -610.320985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804074 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -176.237 Base-Backbone interact. energy: 0.406 local terms energy: -182.828863 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -608.428205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.428205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150655 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.990 local terms energy: -171.710934 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -556.705956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978538 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.834 local terms energy: -150.446607 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -781.685189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.685189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.707776 (E_RNA) where: Base-Base interactions energy: -559.790 where: short stacking energy: -228.642 Base-Backbone interact. energy: -1.987 local terms energy: -220.930195 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -56.682 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -752.616389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.616389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.300570 (E_RNA) where: Base-Base interactions energy: -526.411 where: short stacking energy: -220.333 Base-Backbone interact. energy: -2.289 local terms energy: -224.600380 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -740.505269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.505269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.751031 (E_RNA) where: Base-Base interactions energy: -526.296 where: short stacking energy: -200.808 Base-Backbone interact. energy: -1.061 local terms energy: -213.394443 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -720.863031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.863031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.946474 (E_RNA) where: Base-Base interactions energy: -520.191 where: short stacking energy: -221.598 Base-Backbone interact. energy: -1.354 local terms energy: -201.401545 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -688.238275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.238275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.673889 (E_RNA) where: Base-Base interactions energy: -481.088 where: short stacking energy: -198.514 Base-Backbone interact. energy: -1.558 local terms energy: -206.027910 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -56.572 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -685.202261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.202261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.876678 (E_RNA) where: Base-Base interactions energy: -496.074 where: short stacking energy: -205.355 Base-Backbone interact. energy: -0.683 local terms energy: -190.119773 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -669.504190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.504190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.584419 (E_RNA) where: Base-Base interactions energy: -473.789 where: short stacking energy: -204.153 Base-Backbone interact. energy: -0.469 local terms energy: -196.326484 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -595.719637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452447 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -178.124 Base-Backbone interact. energy: 0.946 local terms energy: -189.546784 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -623.753443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.753443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.309989 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -194.375 Base-Backbone interact. energy: -2.669 local terms energy: -181.278311 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -47.582 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -573.506888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505935 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -178.106 Base-Backbone interact. energy: -1.096 local terms energy: -161.787915 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -46.877 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -770.027860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.027860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.189791 (E_RNA) where: Base-Base interactions energy: -552.692 where: short stacking energy: -215.616 Base-Backbone interact. energy: -1.081 local terms energy: -216.416862 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -55.942 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: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -742.927444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.927444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.100013 (E_RNA) where: Base-Base interactions energy: -514.022 where: short stacking energy: -222.377 Base-Backbone interact. energy: -2.468 local terms energy: -226.610600 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -60.733 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -721.616472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.616472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.867577 (E_RNA) where: Base-Base interactions energy: -509.294 where: short stacking energy: -191.399 Base-Backbone interact. energy: -2.544 local terms energy: -210.029319 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -52.184 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -700.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.077809 (E_RNA) where: Base-Base interactions energy: -498.639 where: short stacking energy: -205.011 Base-Backbone interact. energy: -0.066 local terms energy: -202.372728 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -59.380 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -712.955573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.955573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.083362 (E_RNA) where: Base-Base interactions energy: -504.260 where: short stacking energy: -211.500 Base-Backbone interact. energy: -1.578 local terms energy: -207.245222 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -684.638515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.638515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.508892 (E_RNA) where: Base-Base interactions energy: -488.449 where: short stacking energy: -195.639 Base-Backbone interact. energy: -0.900 local terms energy: -197.159818 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -651.335699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.335699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.662834 (E_RNA) where: Base-Base interactions energy: -470.578 where: short stacking energy: -189.038 Base-Backbone interact. energy: -1.324 local terms energy: -179.761406 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -52.816 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -634.459961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.459961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.452054 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -192.806 Base-Backbone interact. energy: -1.715 local terms energy: -193.463441 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. 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: -579.398912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533211 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.306 local terms energy: -171.183351 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.265 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -601.987950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.609325 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -178.464 Base-Backbone interact. energy: -1.111 local terms energy: -182.250668 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -42.317 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -761.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.417743 (E_RNA) where: Base-Base interactions energy: -540.557 where: short stacking energy: -229.846 Base-Backbone interact. energy: -0.726 local terms energy: -221.134776 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -63.979 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -767.465280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.465280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.195514 (E_RNA) where: Base-Base interactions energy: -551.057 where: short stacking energy: -226.163 Base-Backbone interact. energy: 2.543 local terms energy: -219.681882 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -60.789 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -740.746347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.746347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.969692 (E_RNA) where: Base-Base interactions energy: -520.330 where: short stacking energy: -224.147 Base-Backbone interact. energy: 0.058 local terms energy: -220.696962 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -62.950 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -719.482896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.482896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.840954 (E_RNA) where: Base-Base interactions energy: -509.284 where: short stacking energy: -206.832 Base-Backbone interact. energy: -1.451 local terms energy: -209.105781 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -59.249 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -701.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.767999 (E_RNA) where: Base-Base interactions energy: -493.877 where: short stacking energy: -211.211 Base-Backbone interact. energy: -0.695 local terms energy: -208.195733 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -55.452 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -704.596350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.596350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.040668 (E_RNA) where: Base-Base interactions energy: -502.532 where: short stacking energy: -211.168 Base-Backbone interact. energy: -2.467 local terms energy: -200.041550 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -51.076 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -674.093164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.093164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.484577 (E_RNA) where: Base-Base interactions energy: -490.729 where: short stacking energy: -190.248 Base-Backbone interact. energy: -1.342 local terms energy: -182.413637 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -46.468 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -622.326473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.326473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.364636 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -177.497 Base-Backbone interact. energy: -1.926 local terms energy: -185.039131 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -585.573029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.793676 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -186.292 Base-Backbone interact. energy: -0.542 local terms energy: -167.320614 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -582.760007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111248 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.852 local terms energy: -165.520819 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -38.205 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -770.965584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.965584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.913818 (E_RNA) where: Base-Base interactions energy: -534.316 where: short stacking energy: -234.861 Base-Backbone interact. energy: -1.449 local terms energy: -236.148499 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -62.358 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -736.806871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.806871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.924241 (E_RNA) where: Base-Base interactions energy: -506.622 where: short stacking energy: -217.567 Base-Backbone interact. energy: -0.267 local terms energy: -230.035211 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -59.718 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -740.307961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.307961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.519149 (E_RNA) where: Base-Base interactions energy: -538.501 where: short stacking energy: -217.873 Base-Backbone interact. energy: -1.663 local terms energy: -200.354696 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -52.946 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -726.584826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.584826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.129452 (E_RNA) where: Base-Base interactions energy: -509.430 where: short stacking energy: -223.861 Base-Backbone interact. energy: -1.766 local terms energy: -215.934080 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -59.260 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: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -671.752766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.752766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.303296 (E_RNA) where: Base-Base interactions energy: -468.753 where: short stacking energy: -209.760 Base-Backbone interact. energy: -1.108 local terms energy: -204.443154 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -695.759485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.759485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.605422 (E_RNA) where: Base-Base interactions energy: -495.412 where: short stacking energy: -191.216 Base-Backbone interact. energy: -1.057 local terms energy: -200.136540 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -51.498 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -642.358131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.358131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.916652 (E_RNA) where: Base-Base interactions energy: -471.325 where: short stacking energy: -185.949 Base-Backbone interact. energy: -2.410 local terms energy: -169.181890 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -45.776 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -621.046309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.046309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.326248 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -182.173 Base-Backbone interact. energy: -0.428 local terms energy: -181.327566 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -601.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371398 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.833 local terms energy: -168.717338 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -36.233 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -585.808137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674919 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.744 local terms energy: -172.513003 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.814 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -771.189228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.189228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.436967 (E_RNA) where: Base-Base interactions energy: -545.552 where: short stacking energy: -222.437 Base-Backbone interact. energy: -0.621 local terms energy: -225.264303 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -64.625 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -730.511963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.511963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.803537 (E_RNA) where: Base-Base interactions energy: -511.116 where: short stacking energy: -226.948 Base-Backbone interact. energy: 0.350 local terms energy: -220.037681 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -61.983 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: 212 Temperature: 1.000000 Total energy: -737.189627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.189627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.487505 (E_RNA) where: Base-Base interactions energy: -521.883 where: short stacking energy: -225.027 Base-Backbone interact. energy: -2.194 local terms energy: -213.409999 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -709.079257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.079257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.291160 (E_RNA) where: Base-Base interactions energy: -500.903 where: short stacking energy: -224.234 Base-Backbone interact. energy: 1.065 local terms energy: -209.453097 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -56.561 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -680.627207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.627207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.151663 (E_RNA) where: Base-Base interactions energy: -476.851 where: short stacking energy: -207.982 Base-Backbone interact. energy: 0.582 local terms energy: -204.882601 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.442 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -666.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.450614 (E_RNA) where: Base-Base interactions energy: -478.033 where: short stacking energy: -196.760 Base-Backbone interact. energy: -1.525 local terms energy: -186.892689 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -674.479361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.479361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.772522 (E_RNA) where: Base-Base interactions energy: -485.555 where: short stacking energy: -219.928 Base-Backbone interact. energy: -0.487 local terms energy: -188.730774 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -56.490 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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -608.212875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934922 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.948 local terms energy: -187.350777 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. 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: -622.860827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.860827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.187403 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -177.804 Base-Backbone interact. energy: -0.060 local terms energy: -182.684261 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -50.377 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -584.727416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733361 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -162.492 Base-Backbone interact. energy: -1.499 local terms energy: -170.341080 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -40.899 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -772.082297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.082297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.525095 (E_RNA) where: Base-Base interactions energy: -543.024 where: short stacking energy: -227.223 Base-Backbone interact. energy: -2.608 local terms energy: -226.893312 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -66.010 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -748.835484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.835484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.524985 (E_RNA) where: Base-Base interactions energy: -533.275 where: short stacking energy: -196.704 Base-Backbone interact. energy: -1.735 local terms energy: -214.515037 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -53.396 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -714.913790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.913790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.470103 (E_RNA) where: Base-Base interactions energy: -496.506 where: short stacking energy: -202.632 Base-Backbone interact. energy: -0.945 local terms energy: -218.019165 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -58.023 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -692.796509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.796509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.030282 (E_RNA) where: Base-Base interactions energy: -488.354 where: short stacking energy: -191.426 Base-Backbone interact. energy: 1.250 local terms energy: -205.926628 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -47.621 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -699.721652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.721652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.900632 (E_RNA) where: Base-Base interactions energy: -495.679 where: short stacking energy: -205.659 Base-Backbone interact. energy: -2.727 local terms energy: -202.493768 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -54.990 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -668.567730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.567730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.161674 (E_RNA) where: Base-Base interactions energy: -478.923 where: short stacking energy: -192.003 Base-Backbone interact. energy: -0.249 local terms energy: -190.988786 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -632.459005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.459005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.686299 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -198.988 Base-Backbone interact. energy: -2.008 local terms energy: -188.689308 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -624.719080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.719080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.448366 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -182.272 Base-Backbone interact. energy: -0.473 local terms energy: -187.562350 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -43.617 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -624.912357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.912357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.198672 (E_RNA) where: Base-Base interactions energy: -457.979 where: short stacking energy: -190.231 Base-Backbone interact. energy: -1.156 local terms energy: -167.063840 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -589.865783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.404120 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -162.346 Base-Backbone interact. energy: -1.197 local terms energy: -175.077153 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -38.687 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -749.752799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.752799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.038300 (E_RNA) where: Base-Base interactions energy: -535.990 where: short stacking energy: -220.739 Base-Backbone interact. energy: -0.961 local terms energy: -214.087489 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -755.054308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.054308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.813376 (E_RNA) where: Base-Base interactions energy: -530.929 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.101 local terms energy: -225.783404 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -64.596 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -705.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.795257 (E_RNA) where: Base-Base interactions energy: -492.520 where: short stacking energy: -214.703 Base-Backbone interact. energy: -0.120 local terms energy: -213.155721 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -682.289246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.289246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.562578 (E_RNA) where: Base-Base interactions energy: -472.326 where: short stacking energy: -207.852 Base-Backbone interact. energy: -0.158 local terms energy: -210.078268 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -58.268 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -671.868140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.868140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.004283 (E_RNA) where: Base-Base interactions energy: -473.677 where: short stacking energy: -204.526 Base-Backbone interact. energy: -0.695 local terms energy: -198.632720 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -47.063 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -681.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.746916 (E_RNA) where: Base-Base interactions energy: -488.348 where: short stacking energy: -195.878 Base-Backbone interact. energy: -1.939 local terms energy: -191.459453 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -54.866 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -640.793399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.793399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.229967 (E_RNA) where: Base-Base interactions energy: -448.085 where: short stacking energy: -180.874 Base-Backbone interact. energy: 0.063 local terms energy: -193.208120 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -48.742 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -617.362501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.627057 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.215 local terms energy: -190.006101 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -620.727993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.727993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.170036 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -175.226 Base-Backbone interact. energy: 0.626 local terms energy: -182.064277 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -39.546 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -588.075413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426296 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -164.508 Base-Backbone interact. energy: -2.064 local terms energy: -162.426171 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -32.595 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -760.863916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.863916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.794523 (E_RNA) where: Base-Base interactions energy: -537.038 where: short stacking energy: -224.716 Base-Backbone interact. energy: -0.546 local terms energy: -224.210247 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -746.952453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.952453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.507091 (E_RNA) where: Base-Base interactions energy: -521.437 where: short stacking energy: -211.653 Base-Backbone interact. energy: 1.421 local terms energy: -227.490772 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -57.244 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -720.924254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.924254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.905619 (E_RNA) where: Base-Base interactions energy: -498.898 where: short stacking energy: -206.501 Base-Backbone interact. energy: -1.230 local terms energy: -221.776938 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -61.679 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -694.127668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.127668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.799781 (E_RNA) where: Base-Base interactions energy: -495.805 where: short stacking energy: -207.941 Base-Backbone interact. energy: -0.110 local terms energy: -199.884785 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -677.573665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.573665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.146693 (E_RNA) where: Base-Base interactions energy: -468.419 where: short stacking energy: -194.077 Base-Backbone interact. energy: -1.182 local terms energy: -208.545241 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -52.120 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -680.835916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.835916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.999802 (E_RNA) where: Base-Base interactions energy: -486.672 where: short stacking energy: -198.198 Base-Backbone interact. energy: -0.410 local terms energy: -193.917878 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -46.628 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -650.596673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.596673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.409185 (E_RNA) where: Base-Base interactions energy: -451.041 where: short stacking energy: -178.524 Base-Backbone interact. energy: 2.241 local terms energy: -204.608838 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 2.813 (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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -575.425962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.425962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543374 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -158.010 Base-Backbone interact. energy: -3.056 local terms energy: -157.262376 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -36.089 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -625.575861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.575861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.967573 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.521 local terms energy: -190.864072 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -585.349705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050488 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -177.693 Base-Backbone interact. energy: -1.946 local terms energy: -166.604788 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -38.160 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -770.656369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.656369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.194095 (E_RNA) where: Base-Base interactions energy: -538.251 where: short stacking energy: -237.194 Base-Backbone interact. energy: -1.977 local terms energy: -230.965923 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -65.726 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -745.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.470688 (E_RNA) where: Base-Base interactions energy: -513.276 where: short stacking energy: -228.086 Base-Backbone interact. energy: -0.157 local terms energy: -233.037345 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -708.788774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.788774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.028825 (E_RNA) where: Base-Base interactions energy: -522.016 where: short stacking energy: -198.634 Base-Backbone interact. energy: -1.988 local terms energy: -185.024027 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.677 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: 216 Temperature: 1.050000 Total energy: -690.758083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.758083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.933071 (E_RNA) where: Base-Base interactions energy: -474.540 where: short stacking energy: -205.019 Base-Backbone interact. energy: -1.594 local terms energy: -214.798322 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -59.551 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -703.751725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.751725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.040821 (E_RNA) where: Base-Base interactions energy: -493.901 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.583 local terms energy: -210.557325 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -50.464 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -644.309909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.309909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.293057 (E_RNA) where: Base-Base interactions energy: -454.457 where: short stacking energy: -183.128 Base-Backbone interact. energy: 2.291 local terms energy: -193.126766 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -629.310886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.310886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.919790 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -183.563 Base-Backbone interact. energy: 3.396 local terms energy: -187.424177 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -48.134 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -606.487201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140972 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -175.516 Base-Backbone interact. energy: -2.209 local terms energy: -178.438601 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -42.875 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -630.648399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.648399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.474082 (E_RNA) where: Base-Base interactions energy: -453.624 where: short stacking energy: -174.983 Base-Backbone interact. energy: 0.809 local terms energy: -179.658587 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 1.826 (S_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: 216 Temperature: 1.350000 Total energy: -579.178437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462053 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -158.841 Base-Backbone interact. energy: -1.079 local terms energy: -161.945861 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 4.284 (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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -765.896084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.896084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.107910 (E_RNA) where: Base-Base interactions energy: -527.477 where: short stacking energy: -239.704 Base-Backbone interact. energy: 0.456 local terms energy: -239.086452 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -70.035 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -754.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.966545 (E_RNA) where: Base-Base interactions energy: -543.329 where: short stacking energy: -221.984 Base-Backbone interact. energy: 1.887 local terms energy: -213.524796 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -60.349 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -743.226306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.226306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.740755 (E_RNA) where: Base-Base interactions energy: -534.042 where: short stacking energy: -220.910 Base-Backbone interact. energy: -1.611 local terms energy: -208.087841 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -62.152 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -684.966178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.966178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.445339 (E_RNA) where: Base-Base interactions energy: -489.108 where: short stacking energy: -204.736 Base-Backbone interact. energy: -0.300 local terms energy: -196.037057 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -50.414 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -704.438824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.438824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.105323 (E_RNA) where: Base-Base interactions energy: -496.604 where: short stacking energy: -209.942 Base-Backbone interact. energy: -1.697 local terms energy: -209.804470 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. 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: -650.646919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.646919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.843728 (E_RNA) where: Base-Base interactions energy: -466.598 where: short stacking energy: -205.877 Base-Backbone interact. energy: 0.633 local terms energy: -184.878591 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -633.392288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.392288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.629556 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -183.249 Base-Backbone interact. energy: -0.070 local terms energy: -194.941691 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 4.237 (S_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: 217 Temperature: 1.250000 Total energy: -624.278924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.278924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.981460 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.935 local terms energy: -179.170533 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -45.059 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -579.163205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.163205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610611 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.178 local terms energy: -169.218272 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -570.414851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502991 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -161.484 Base-Backbone interact. energy: 0.500 local terms energy: -154.526129 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -761.170637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.170637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.462207 (E_RNA) where: Base-Base interactions energy: -528.675 where: short stacking energy: -235.102 Base-Backbone interact. energy: -1.554 local terms energy: -231.232970 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -62.913 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -754.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.570140 (E_RNA) where: Base-Base interactions energy: -530.654 where: short stacking energy: -214.066 Base-Backbone interact. energy: -2.256 local terms energy: -221.659424 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -64.176 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -734.561637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.561637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.519829 (E_RNA) where: Base-Base interactions energy: -506.474 where: short stacking energy: -219.799 Base-Backbone interact. energy: -0.927 local terms energy: -228.119111 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -63.649 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -693.556065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.556065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.276464 (E_RNA) where: Base-Base interactions energy: -503.179 where: short stacking energy: -211.871 Base-Backbone interact. energy: -0.160 local terms energy: -190.937478 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -52.568 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -678.691840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.691840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.936157 (E_RNA) where: Base-Base interactions energy: -484.668 where: short stacking energy: -211.043 Base-Backbone interact. energy: 0.565 local terms energy: -194.832876 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -685.887975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.887975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.266318 (E_RNA) where: Base-Base interactions energy: -488.808 where: short stacking energy: -211.421 Base-Backbone interact. energy: -1.466 local terms energy: -196.992737 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -53.358 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -631.702360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.702360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.724412 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -179.530 Base-Backbone interact. energy: -1.395 local terms energy: -195.757112 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -609.285202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.436677 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -183.177 Base-Backbone interact. energy: -0.297 local terms energy: -176.000140 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -52.397 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -555.242033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616971 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.292 local terms energy: -146.173019 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -32.158 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -578.953328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618835 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -166.255 Base-Backbone interact. energy: 1.389 local terms energy: -174.501032 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -758.070815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.070815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.181050 (E_RNA) where: Base-Base interactions energy: -528.568 where: short stacking energy: -224.780 Base-Backbone interact. energy: -1.276 local terms energy: -228.337071 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -751.093902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.346279 (E_RNA) where: Base-Base interactions energy: -516.146 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.620 local terms energy: -235.580492 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -740.631856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.631856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.338662 (E_RNA) where: Base-Base interactions energy: -527.473 where: short stacking energy: -222.098 Base-Backbone interact. energy: -0.260 local terms energy: -214.604774 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -62.557 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -716.830313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.830313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.737729 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -190.814 Base-Backbone interact. energy: -1.837 local terms energy: -205.909248 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -51.169 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -671.493565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.493565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.487181 (E_RNA) where: Base-Base interactions energy: -472.856 where: short stacking energy: -201.066 Base-Backbone interact. energy: -0.234 local terms energy: -200.396810 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -658.274444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.274444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.002260 (E_RNA) where: Base-Base interactions energy: -460.393 where: short stacking energy: -190.928 Base-Backbone interact. energy: -0.689 local terms energy: -198.920969 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -679.132895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.132895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.555427 (E_RNA) where: Base-Base interactions energy: -482.480 where: short stacking energy: -192.607 Base-Backbone interact. energy: -0.063 local terms energy: -197.012790 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -606.283404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.283404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896003 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -187.579 Base-Backbone interact. energy: -1.339 local terms energy: -173.949344 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -579.374101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509939 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.319 local terms energy: -172.941412 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -37.079 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -551.663086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.663086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611892 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.246 local terms energy: -159.510750 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -23.722 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -767.522040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.522040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.260352 (E_RNA) where: Base-Base interactions energy: -538.998 where: short stacking energy: -228.742 Base-Backbone interact. energy: -0.648 local terms energy: -228.614808 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -65.895 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -759.660064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.660064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.973809 (E_RNA) where: Base-Base interactions energy: -542.752 where: short stacking energy: -249.175 Base-Backbone interact. energy: -0.125 local terms energy: -217.097013 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -67.651 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -743.033384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.033384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.492070 (E_RNA) where: Base-Base interactions energy: -521.943 where: short stacking energy: -212.024 Base-Backbone interact. energy: -1.405 local terms energy: -220.144147 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -59.979 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -718.385073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.385073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.707548 (E_RNA) where: Base-Base interactions energy: -510.320 where: short stacking energy: -205.675 Base-Backbone interact. energy: -2.717 local terms energy: -205.669775 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -53.287 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -678.422302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.422302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.415477 (E_RNA) where: Base-Base interactions energy: -472.466 where: short stacking energy: -213.020 Base-Backbone interact. energy: -0.568 local terms energy: -206.381800 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -54.731 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -647.111969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.111969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.292642 (E_RNA) where: Base-Base interactions energy: -451.656 where: short stacking energy: -191.221 Base-Backbone interact. energy: -0.088 local terms energy: -197.549095 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 2.181 (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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -673.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.172973 (E_RNA) where: Base-Base interactions energy: -482.284 where: short stacking energy: -197.983 Base-Backbone interact. energy: 1.766 local terms energy: -193.654896 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -50.783 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -623.359953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.359953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.722413 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -176.218 Base-Backbone interact. energy: 0.308 local terms energy: -183.480736 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -47.216 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: 220 Temperature: 1.300000 Total energy: -582.527416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901379 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.354 local terms energy: -172.024647 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -34.460 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -564.170194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588791 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -160.381 Base-Backbone interact. energy: 1.037 local terms energy: -179.441424 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -769.581871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.581871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.867411 (E_RNA) where: Base-Base interactions energy: -558.173 where: short stacking energy: -243.330 Base-Backbone interact. energy: -0.562 local terms energy: -211.132325 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -59.028 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -732.184183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.184183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.455782 (E_RNA) where: Base-Base interactions energy: -522.297 where: short stacking energy: -207.685 Base-Backbone interact. energy: -1.210 local terms energy: -208.948740 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -56.743 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -729.120380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.120380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.646680 (E_RNA) where: Base-Base interactions energy: -513.115 where: short stacking energy: -205.663 Base-Backbone interact. energy: -0.667 local terms energy: -215.865293 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -54.253 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -697.776866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.776866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.098407 (E_RNA) where: Base-Base interactions energy: -499.121 where: short stacking energy: -216.522 Base-Backbone interact. energy: -2.044 local terms energy: -196.932681 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -50.712 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -708.350415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.350415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.758362 (E_RNA) where: Base-Base interactions energy: -493.186 where: short stacking energy: -202.287 Base-Backbone interact. energy: -2.694 local terms energy: -212.877437 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -58.509 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -649.765247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.765247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.182922 (E_RNA) where: Base-Base interactions energy: -442.741 where: short stacking energy: -188.467 Base-Backbone interact. energy: -2.278 local terms energy: -205.164096 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -49.508 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -640.480897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.480897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.543695 (E_RNA) where: Base-Base interactions energy: -454.006 where: short stacking energy: -192.059 Base-Backbone interact. energy: -1.751 local terms energy: -185.786080 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.683 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -606.410142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.410142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901272 (E_RNA) where: Base-Base interactions energy: -430.788 where: short stacking energy: -178.982 Base-Backbone interact. energy: 0.917 local terms energy: -177.030374 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.998 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -578.590836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100348 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -167.709 Base-Backbone interact. energy: -1.050 local terms energy: -173.114366 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -42.479 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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -544.182959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844750 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.239 local terms energy: -169.431262 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 2.662 (S_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: 222 Temperature: 0.900000 Total energy: -730.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.599883 (E_RNA) where: Base-Base interactions energy: -526.477 where: short stacking energy: -213.610 Base-Backbone interact. energy: 0.671 local terms energy: -206.793647 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -760.912808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.912808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.224238 (E_RNA) where: Base-Base interactions energy: -535.022 where: short stacking energy: -239.133 Base-Backbone interact. energy: -2.964 local terms energy: -223.237673 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -67.590 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -716.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.886776 (E_RNA) where: Base-Base interactions energy: -504.612 where: short stacking energy: -214.943 Base-Backbone interact. energy: -1.073 local terms energy: -211.202373 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -56.683 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -698.317042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.317042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.058054 (E_RNA) where: Base-Base interactions energy: -502.125 where: short stacking energy: -204.241 Base-Backbone interact. energy: 0.076 local terms energy: -197.009292 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -62.246 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -722.383939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.383939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.525729 (E_RNA) where: Base-Base interactions energy: -511.154 where: short stacking energy: -210.161 Base-Backbone interact. energy: -2.512 local terms energy: -208.859296 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -683.050690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.050690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.866926 (E_RNA) where: Base-Base interactions energy: -499.416 where: short stacking energy: -215.153 Base-Backbone interact. energy: -1.165 local terms energy: -183.285601 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -60.404 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -674.528320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.528320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.956763 (E_RNA) where: Base-Base interactions energy: -474.474 where: short stacking energy: -182.169 Base-Backbone interact. energy: 0.633 local terms energy: -201.115880 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -614.027864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.027864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.912021 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -188.171 Base-Backbone interact. energy: 11.876 local terms energy: -188.208060 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -607.072356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686365 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.776 local terms energy: -171.364690 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -40.290 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -572.954748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783197 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.603 local terms energy: -172.265553 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 4.828 (S_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: 223 Temperature: 0.900000 Total energy: -745.587551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.587551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.409289 (E_RNA) where: Base-Base interactions energy: -540.059 where: short stacking energy: -233.091 Base-Backbone interact. energy: -0.753 local terms energy: -205.596582 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -60.117 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -758.380900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.380900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.464033 (E_RNA) where: Base-Base interactions energy: -531.560 where: short stacking energy: -229.825 Base-Backbone interact. energy: -2.225 local terms energy: -224.679568 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -734.311052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.311052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.721673 (E_RNA) where: Base-Base interactions energy: -517.277 where: short stacking energy: -232.601 Base-Backbone interact. energy: -0.477 local terms energy: -216.967100 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -61.461 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -712.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.654460 (E_RNA) where: Base-Base interactions energy: -500.290 where: short stacking energy: -200.630 Base-Backbone interact. energy: -2.298 local terms energy: -210.066542 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -58.958 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -687.631688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.631688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.976575 (E_RNA) where: Base-Base interactions energy: -484.564 where: short stacking energy: -215.876 Base-Backbone interact. energy: -1.304 local terms energy: -202.109535 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.540 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -679.381966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.381966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.841705 (E_RNA) where: Base-Base interactions energy: -483.801 where: short stacking energy: -207.415 Base-Backbone interact. energy: -0.460 local terms energy: -195.580894 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.250 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -687.979946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.979946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.188991 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -224.672 Base-Backbone interact. energy: -1.699 local terms energy: -195.183647 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -61.081 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -644.216465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.216465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.702033 (E_RNA) where: Base-Base interactions energy: -463.772 where: short stacking energy: -182.426 Base-Backbone interact. energy: -0.966 local terms energy: -179.964128 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -55.152 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -622.080209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.080209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.614278 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -175.849 Base-Backbone interact. energy: -1.543 local terms energy: -186.264701 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.967 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -540.204034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846996 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.853 local terms energy: -155.329001 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 3.643 (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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -751.384242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.384242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.605483 (E_RNA) where: Base-Base interactions energy: -523.821 where: short stacking energy: -216.290 Base-Backbone interact. energy: -2.845 local terms energy: -224.938906 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -758.697509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.697509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.937809 (E_RNA) where: Base-Base interactions energy: -535.407 where: short stacking energy: -225.384 Base-Backbone interact. energy: -2.175 local terms energy: -221.355619 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -60.253 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -722.989255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.989255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.768930 (E_RNA) where: Base-Base interactions energy: -511.827 where: short stacking energy: -216.916 Base-Backbone interact. energy: -1.111 local terms energy: -212.830227 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 2.780 (S_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: 224 Temperature: 1.050000 Total energy: -714.579393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.579393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.143322 (E_RNA) where: Base-Base interactions energy: -505.373 where: short stacking energy: -213.123 Base-Backbone interact. energy: -0.024 local terms energy: -209.746464 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -53.697 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -692.318536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.318536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.903887 (E_RNA) where: Base-Base interactions energy: -482.194 where: short stacking energy: -214.101 Base-Backbone interact. energy: -0.888 local terms energy: -209.821863 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -59.727 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -685.386863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.386863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.422200 (E_RNA) where: Base-Base interactions energy: -480.036 where: short stacking energy: -196.666 Base-Backbone interact. energy: -1.764 local terms energy: -203.622419 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -631.831915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.831915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.231886 (E_RNA) where: Base-Base interactions energy: -451.170 where: short stacking energy: -191.014 Base-Backbone interact. energy: -1.673 local terms energy: -182.388436 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -629.395883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.395883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.699864 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -186.165 Base-Backbone interact. energy: -1.683 local terms energy: -179.716428 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -47.895 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -631.440303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.440303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.573269 (E_RNA) where: Base-Base interactions energy: -455.447 where: short stacking energy: -188.868 Base-Backbone interact. energy: -0.965 local terms energy: -176.161617 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.353 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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -548.121803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.121803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.692650 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -161.420 Base-Backbone interact. energy: -1.446 local terms energy: -157.766203 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -36.097 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -745.559719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.559719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.101098 (E_RNA) where: Base-Base interactions energy: -516.464 where: short stacking energy: -226.591 Base-Backbone interact. energy: -0.637 local terms energy: -230.000233 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -61.567 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -742.662844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.662844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.043674 (E_RNA) where: Base-Base interactions energy: -520.093 where: short stacking energy: -220.652 Base-Backbone interact. energy: -1.236 local terms energy: -221.713994 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -56.987 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -720.772938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.772938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.191222 (E_RNA) where: Base-Base interactions energy: -514.253 where: short stacking energy: -191.515 Base-Backbone interact. energy: -2.121 local terms energy: -204.817203 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.201 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -715.665340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.665340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.258877 (E_RNA) where: Base-Base interactions energy: -495.051 where: short stacking energy: -211.244 Base-Backbone interact. energy: -1.050 local terms energy: -220.157573 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -60.533 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -700.172289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.172289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.939701 (E_RNA) where: Base-Base interactions energy: -494.482 where: short stacking energy: -212.723 Base-Backbone interact. energy: 1.499 local terms energy: -207.956452 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -58.759 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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -664.352359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.352359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.478470 (E_RNA) where: Base-Base interactions energy: -477.938 where: short stacking energy: -202.738 Base-Backbone interact. energy: -1.684 local terms energy: -184.855751 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.222 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -662.892365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.892365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.394476 (E_RNA) where: Base-Base interactions energy: -478.394 where: short stacking energy: -214.912 Base-Backbone interact. energy: -1.900 local terms energy: -184.100879 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -61.783 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -630.673115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.673115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.734555 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -192.221 Base-Backbone interact. energy: -3.794 local terms energy: -179.767913 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -52.861 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -603.699067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417124 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -159.446 Base-Backbone interact. energy: -1.483 local terms energy: -165.492740 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -43.378 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: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -563.991312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.912663 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -158.009 Base-Backbone interact. energy: 1.586 local terms energy: -185.131603 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -775.377861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.377861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.828145 (E_RNA) where: Base-Base interactions energy: -550.855 where: short stacking energy: -233.292 Base-Backbone interact. energy: -0.063 local terms energy: -224.909583 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -61.602 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -733.436607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.436607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.866907 (E_RNA) where: Base-Base interactions energy: -518.552 where: short stacking energy: -232.922 Base-Backbone interact. energy: -0.278 local terms energy: -216.036247 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -58.141 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -749.587303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.587303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.053713 (E_RNA) where: Base-Base interactions energy: -527.477 where: short stacking energy: -226.675 Base-Backbone interact. energy: -2.677 local terms energy: -219.899833 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -62.320 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -724.354005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.354005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.856189 (E_RNA) where: Base-Base interactions energy: -507.113 where: short stacking energy: -211.077 Base-Backbone interact. energy: -1.849 local terms energy: -215.894559 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -54.213 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -674.426803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.426803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.505126 (E_RNA) where: Base-Base interactions energy: -479.246 where: short stacking energy: -178.673 Base-Backbone interact. energy: -1.710 local terms energy: -193.549614 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -688.363768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.363768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.729405 (E_RNA) where: Base-Base interactions energy: -496.218 where: short stacking energy: -200.330 Base-Backbone interact. energy: -1.181 local terms energy: -191.329891 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -54.749 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -664.598697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.598697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.232207 (E_RNA) where: Base-Base interactions energy: -465.766 where: short stacking energy: -200.362 Base-Backbone interact. energy: 1.304 local terms energy: -200.770158 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -53.150 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -603.024009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474223 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.348 local terms energy: -178.892951 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -44.664 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -595.758170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.758170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997089 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -175.815 Base-Backbone interact. energy: -1.517 local terms energy: -177.850178 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -586.451840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721185 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.390 local terms energy: -182.574119 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -756.851573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.851573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.139724 (E_RNA) where: Base-Base interactions energy: -528.882 where: short stacking energy: -228.899 Base-Backbone interact. energy: 0.423 local terms energy: -228.679855 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -63.561 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: 227 Temperature: 0.950000 Total energy: -732.628960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.628960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.347827 (E_RNA) where: Base-Base interactions energy: -498.134 where: short stacking energy: -208.085 Base-Backbone interact. energy: -1.217 local terms energy: -233.996844 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -741.546927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.546927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.181134 (E_RNA) where: Base-Base interactions energy: -523.644 where: short stacking energy: -221.724 Base-Backbone interact. energy: 0.556 local terms energy: -219.092992 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -60.175 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -697.067229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.067229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.222715 (E_RNA) where: Base-Base interactions energy: -502.148 where: short stacking energy: -188.671 Base-Backbone interact. energy: -1.914 local terms energy: -193.160795 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -42.460 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: 227 Temperature: 1.100000 Total energy: -688.955666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.955666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.067514 (E_RNA) where: Base-Base interactions energy: -483.042 where: short stacking energy: -196.568 Base-Backbone interact. energy: -0.342 local terms energy: -205.683367 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -706.155498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.155498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.453175 (E_RNA) where: Base-Base interactions energy: -504.821 where: short stacking energy: -216.600 Base-Backbone interact. energy: -0.906 local terms energy: -200.725963 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -57.378 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -660.249350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.249350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.548933 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -196.269 Base-Backbone interact. energy: -0.060 local terms energy: -189.183497 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -45.722 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -617.582262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.582262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.156082 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.632 local terms energy: -179.765213 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -38.081 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: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -600.628170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314326 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -177.969 Base-Backbone interact. energy: -0.313 local terms energy: -193.087544 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -46.705 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: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -575.834199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083432 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -170.414 Base-Backbone interact. energy: 0.130 local terms energy: -156.781783 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -50.398 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -757.733617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.733617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.361479 (E_RNA) where: Base-Base interactions energy: -527.210 where: short stacking energy: -230.939 Base-Backbone interact. energy: -2.440 local terms energy: -228.711565 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -66.542 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -743.633677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.633677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.878696 (E_RNA) where: Base-Base interactions energy: -525.412 where: short stacking energy: -227.878 Base-Backbone interact. energy: -0.713 local terms energy: -217.753264 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -64.208 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -730.684421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.684421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.893454 (E_RNA) where: Base-Base interactions energy: -518.106 where: short stacking energy: -236.134 Base-Backbone interact. energy: -2.214 local terms energy: -210.573352 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -57.113 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -720.556379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.556379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.727703 (E_RNA) where: Base-Base interactions energy: -504.201 where: short stacking energy: -217.244 Base-Backbone interact. energy: -2.739 local terms energy: -213.788121 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -61.603 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -700.383571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.383571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.717856 (E_RNA) where: Base-Base interactions energy: -507.449 where: short stacking energy: -202.674 Base-Backbone interact. energy: 0.384 local terms energy: -193.653704 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -56.321 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -681.198208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.198208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.260565 (E_RNA) where: Base-Base interactions energy: -490.725 where: short stacking energy: -190.448 Base-Backbone interact. energy: -0.623 local terms energy: -190.913328 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -52.476 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -657.142418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.142418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.404057 (E_RNA) where: Base-Base interactions energy: -465.788 where: short stacking energy: -180.642 Base-Backbone interact. energy: -1.048 local terms energy: -190.567410 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -645.692247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.692247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.323906 (E_RNA) where: Base-Base interactions energy: -475.499 where: short stacking energy: -193.045 Base-Backbone interact. energy: -1.214 local terms energy: -171.611322 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -588.448166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016671 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.583 local terms energy: -164.542319 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -39.071 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: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -585.801818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.801818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162953 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -172.272 Base-Backbone interact. energy: -1.458 local terms energy: -155.528213 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -37.833 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -767.282900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.282900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.543310 (E_RNA) where: Base-Base interactions energy: -530.809 where: short stacking energy: -226.233 Base-Backbone interact. energy: -3.014 local terms energy: -233.720751 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -747.724079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.724079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.848340 (E_RNA) where: Base-Base interactions energy: -526.171 where: short stacking energy: -225.727 Base-Backbone interact. energy: -1.175 local terms energy: -220.502603 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -727.651597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.651597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.429324 (E_RNA) where: Base-Base interactions energy: -497.346 where: short stacking energy: -210.499 Base-Backbone interact. energy: -2.386 local terms energy: -229.696993 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -60.510 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -706.878069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.878069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.917649 (E_RNA) where: Base-Base interactions energy: -512.381 where: short stacking energy: -207.216 Base-Backbone interact. energy: 0.302 local terms energy: -194.838573 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -688.947600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.947600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.713624 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -194.616 Base-Backbone interact. energy: -1.696 local terms energy: -218.243280 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -52.792 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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -669.809764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.809764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.688699 (E_RNA) where: Base-Base interactions energy: -457.625 where: short stacking energy: -194.055 Base-Backbone interact. energy: -1.536 local terms energy: -211.527283 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -54.622 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -657.426036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.426036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.654913 (E_RNA) where: Base-Base interactions energy: -474.754 where: short stacking energy: -181.926 Base-Backbone interact. energy: -0.002 local terms energy: -182.899056 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -42.630 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -620.808817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.808817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.704081 (E_RNA) where: Base-Base interactions energy: -452.968 where: short stacking energy: -171.238 Base-Backbone interact. energy: -1.749 local terms energy: -169.987187 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -630.806677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.806677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.012793 (E_RNA) where: Base-Base interactions energy: -455.989 where: short stacking energy: -185.372 Base-Backbone interact. energy: -1.463 local terms energy: -174.560767 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -45.379 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -606.604288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.604288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792557 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -173.778 Base-Backbone interact. energy: -1.443 local terms energy: -182.991182 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -43.740 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -745.902528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.902528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.594474 (E_RNA) where: Base-Base interactions energy: -524.653 where: short stacking energy: -222.646 Base-Backbone interact. energy: -0.942 local terms energy: -223.999733 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -744.161206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.161206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.900787 (E_RNA) where: Base-Base interactions energy: -532.661 where: short stacking energy: -229.288 Base-Backbone interact. energy: -2.969 local terms energy: -209.270453 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -63.274 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: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -730.952519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.952519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.451464 (E_RNA) where: Base-Base interactions energy: -512.629 where: short stacking energy: -218.285 Base-Backbone interact. energy: -0.081 local terms energy: -219.741621 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -57.319 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -715.269014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.269014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.507957 (E_RNA) where: Base-Base interactions energy: -498.678 where: short stacking energy: -224.788 Base-Backbone interact. energy: -0.127 local terms energy: -216.703615 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -690.476772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.476772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.573913 (E_RNA) where: Base-Base interactions energy: -490.275 where: short stacking energy: -204.379 Base-Backbone interact. energy: 0.938 local terms energy: -201.237182 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -655.255292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.255292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.387390 (E_RNA) where: Base-Base interactions energy: -458.389 where: short stacking energy: -189.317 Base-Backbone interact. energy: -1.049 local terms energy: -195.949232 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -53.231 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -635.353695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.353695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.326548 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -191.841 Base-Backbone interact. energy: -1.468 local terms energy: -193.577913 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -43.987 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -611.442739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.442739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.598353 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -173.969 Base-Backbone interact. energy: 0.964 local terms energy: -183.532492 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -621.172613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.172613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.501091 (E_RNA) where: Base-Base interactions energy: -450.373 where: short stacking energy: -185.366 Base-Backbone interact. energy: -0.800 local terms energy: -170.328729 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -56.275 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -612.486796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.010255 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.643 local terms energy: -175.404085 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -47.598 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -737.129349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.129349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.744190 (E_RNA) where: Base-Base interactions energy: -514.823 where: short stacking energy: -224.833 Base-Backbone interact. energy: -1.576 local terms energy: -223.345010 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -742.106773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.106773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.201722 (E_RNA) where: Base-Base interactions energy: -512.558 where: short stacking energy: -223.403 Base-Backbone interact. energy: -1.486 local terms energy: -229.157905 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -66.140 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: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -714.711000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.711000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.974314 (E_RNA) where: Base-Base interactions energy: -497.332 where: short stacking energy: -228.771 Base-Backbone interact. energy: -1.444 local terms energy: -216.198836 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -710.097378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.097378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.239998 (E_RNA) where: Base-Base interactions energy: -501.589 where: short stacking energy: -215.935 Base-Backbone interact. energy: 2.048 local terms energy: -211.699061 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -58.514 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -695.912938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.912938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.201930 (E_RNA) where: Base-Base interactions energy: -494.089 where: short stacking energy: -216.327 Base-Backbone interact. energy: -2.433 local terms energy: -199.679394 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -653.203869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.203869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.393059 (E_RNA) where: Base-Base interactions energy: -471.879 where: short stacking energy: -172.744 Base-Backbone interact. energy: -2.036 local terms energy: -179.477606 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -42.266 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -643.344655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.344655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.759150 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -186.807 Base-Backbone interact. energy: -0.939 local terms energy: -193.881220 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.749 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -624.039629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.039629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.320929 (E_RNA) where: Base-Base interactions energy: -432.272 where: short stacking energy: -188.163 Base-Backbone interact. energy: -1.520 local terms energy: -192.529121 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -50.126 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -620.636245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.636245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.726504 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.428 local terms energy: -187.393955 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -587.174829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.174829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157139 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -161.604 Base-Backbone interact. energy: -2.476 local terms energy: -166.364914 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -781.429813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.429813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.476829 (E_RNA) where: Base-Base interactions energy: -548.803 where: short stacking energy: -228.837 Base-Backbone interact. energy: -1.043 local terms energy: -231.631329 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -735.393991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.393991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.064775 (E_RNA) where: Base-Base interactions energy: -506.078 where: short stacking energy: -219.481 Base-Backbone interact. energy: -1.324 local terms energy: -228.662605 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -60.271 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -741.680671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.680671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.800696 (E_RNA) where: Base-Base interactions energy: -522.748 where: short stacking energy: -229.398 Base-Backbone interact. energy: 1.262 local terms energy: -220.314584 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -54.452 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: 232 Temperature: 1.050000 Total energy: -709.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.310428 (E_RNA) where: Base-Base interactions energy: -493.750 where: short stacking energy: -215.772 Base-Backbone interact. energy: -1.299 local terms energy: -218.262083 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -63.588 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -705.138045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.138045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.672497 (E_RNA) where: Base-Base interactions energy: -487.951 where: short stacking energy: -204.641 Base-Backbone interact. energy: -0.841 local terms energy: -216.880669 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -59.356 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -650.307906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.307906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.752857 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -199.099 Base-Backbone interact. energy: -1.935 local terms energy: -190.980360 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -55.531 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: 232 Temperature: 1.200000 Total energy: -632.366646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.366646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.151014 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -173.894 Base-Backbone interact. energy: -1.155 local terms energy: -181.984486 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -46.267 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -618.409849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.409849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.677069 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -183.562 Base-Backbone interact. energy: 1.234 local terms energy: -186.929823 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -58.585 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -601.165449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305208 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.210 local terms energy: -191.947689 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -586.205137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.205137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649577 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.772 local terms energy: -172.428718 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -36.501 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: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -782.303978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.303978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.720678 (E_RNA) where: Base-Base interactions energy: -551.448 where: short stacking energy: -224.147 Base-Backbone interact. energy: -1.065 local terms energy: -230.207744 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -64.594 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -740.738529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.738529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.932117 (E_RNA) where: Base-Base interactions energy: -532.421 where: short stacking energy: -214.024 Base-Backbone interact. energy: -2.024 local terms energy: -207.486902 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -57.579 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -703.271707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.271707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.423054 (E_RNA) where: Base-Base interactions energy: -484.167 where: short stacking energy: -197.100 Base-Backbone interact. energy: -3.149 local terms energy: -216.107106 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -703.543243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.543243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.836367 (E_RNA) where: Base-Base interactions energy: -491.775 where: short stacking energy: -214.212 Base-Backbone interact. energy: 2.801 local terms energy: -214.863043 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -58.187 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: 233 Temperature: 1.100000 Total energy: -700.139341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.139341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.610747 (E_RNA) where: Base-Base interactions energy: -496.801 where: short stacking energy: -202.806 Base-Backbone interact. energy: -0.925 local terms energy: -202.884407 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -54.006 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: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -666.354282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.354282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.030727 (E_RNA) where: Base-Base interactions energy: -467.802 where: short stacking energy: -196.257 Base-Backbone interact. energy: -1.771 local terms energy: -197.457326 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -48.541 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -642.429010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.429010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.438302 (E_RNA) where: Base-Base interactions energy: -473.411 where: short stacking energy: -187.685 Base-Backbone interact. energy: 0.488 local terms energy: -170.515009 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 1.009 (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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -626.343692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.343692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.038183 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -180.645 Base-Backbone interact. energy: -0.762 local terms energy: -187.769057 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -48.384 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -644.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.484741 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -190.259 Base-Backbone interact. energy: -0.638 local terms energy: -193.684221 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -53.838 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: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -566.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401123 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -158.714 Base-Backbone interact. energy: 0.189 local terms energy: -172.123060 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -37.916 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -773.346443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.346443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.451623 (E_RNA) where: Base-Base interactions energy: -540.897 where: short stacking energy: -221.150 Base-Backbone interact. energy: -0.434 local terms energy: -232.120830 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -752.530976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.530976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.515924 (E_RNA) where: Base-Base interactions energy: -548.004 where: short stacking energy: -234.069 Base-Backbone interact. energy: 2.895 local terms energy: -210.406915 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -712.392828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.392828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.845502 (E_RNA) where: Base-Base interactions energy: -501.209 where: short stacking energy: -203.569 Base-Backbone interact. energy: 1.440 local terms energy: -213.076783 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -53.721 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -699.045392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.070503 (E_RNA) where: Base-Base interactions energy: -482.755 where: short stacking energy: -189.588 Base-Backbone interact. energy: -0.869 local terms energy: -216.447342 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -54.353 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -701.415878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.415878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.653474 (E_RNA) where: Base-Base interactions energy: -500.415 where: short stacking energy: -204.952 Base-Backbone interact. energy: -0.853 local terms energy: -200.384972 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -52.956 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: 234 Temperature: 1.150000 Total energy: -643.603059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.603059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.438979 (E_RNA) where: Base-Base interactions energy: -459.285 where: short stacking energy: -180.336 Base-Backbone interact. energy: 1.056 local terms energy: -186.210053 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -47.745 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -657.044931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.044931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.154015 (E_RNA) where: Base-Base interactions energy: -461.006 where: short stacking energy: -185.137 Base-Backbone interact. energy: -0.869 local terms energy: -195.279266 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -51.139 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -634.494571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.494571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.713258 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -171.288 Base-Backbone interact. energy: -2.338 local terms energy: -191.523058 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -41.418 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -601.313105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.917076 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -168.564 Base-Backbone interact. energy: -1.148 local terms energy: -175.415302 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -39.019 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -546.011536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.011536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152998 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.388 local terms energy: -163.129352 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -791.048482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.048482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.278061 (E_RNA) where: Base-Base interactions energy: -553.410 where: short stacking energy: -230.970 Base-Backbone interact. energy: -1.750 local terms energy: -236.118461 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -64.832 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -760.164940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.164940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.488845 (E_RNA) where: Base-Base interactions energy: -540.763 where: short stacking energy: -204.866 Base-Backbone interact. energy: -1.428 local terms energy: -218.297864 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -51.921 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -700.209366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.209366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.797771 (E_RNA) where: Base-Base interactions energy: -495.733 where: short stacking energy: -213.621 Base-Backbone interact. energy: -1.858 local terms energy: -203.206441 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.588 (S_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: 235 Temperature: 1.050000 Total energy: -694.090371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.090371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.733305 (E_RNA) where: Base-Base interactions energy: -487.509 where: short stacking energy: -201.976 Base-Backbone interact. energy: -1.705 local terms energy: -205.519307 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -53.964 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -690.756273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.756273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.954092 (E_RNA) where: Base-Base interactions energy: -484.321 where: short stacking energy: -200.308 Base-Backbone interact. energy: -1.823 local terms energy: -204.810254 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -656.808257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.808257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.885446 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -196.678 Base-Backbone interact. energy: -1.696 local terms energy: -203.877936 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -650.786105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.786105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.149946 (E_RNA) where: Base-Base interactions energy: -462.617 where: short stacking energy: -195.799 Base-Backbone interact. energy: -0.288 local terms energy: -188.245212 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -48.383 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -648.530090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.530090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.839284 (E_RNA) where: Base-Base interactions energy: -456.356 where: short stacking energy: -192.800 Base-Backbone interact. energy: -0.669 local terms energy: -192.814432 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -57.517 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -607.134167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220735 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.288 local terms energy: -169.453678 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -45.497 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: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -577.948361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491072 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -175.053 Base-Backbone interact. energy: 0.613 local terms energy: -159.071787 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -40.778 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -778.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.020818 (E_RNA) where: Base-Base interactions energy: -549.314 where: short stacking energy: -237.105 Base-Backbone interact. energy: -1.720 local terms energy: -227.986820 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -61.575 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: 236 Temperature: 0.950000 Total energy: -757.688964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.688964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.022155 (E_RNA) where: Base-Base interactions energy: -542.012 where: short stacking energy: -210.421 Base-Backbone interact. energy: 0.724 local terms energy: -216.733612 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -55.842 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -701.608019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.608019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.681637 (E_RNA) where: Base-Base interactions energy: -505.588 where: short stacking energy: -208.322 Base-Backbone interact. energy: -0.254 local terms energy: -195.839552 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -704.221146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.221146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.745697 (E_RNA) where: Base-Base interactions energy: -491.186 where: short stacking energy: -220.638 Base-Backbone interact. energy: -0.429 local terms energy: -214.130817 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -691.133193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.133193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.379435 (E_RNA) where: Base-Base interactions energy: -493.647 where: short stacking energy: -207.215 Base-Backbone interact. energy: -1.878 local terms energy: -195.854836 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -55.327 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -683.119457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.119457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.313890 (E_RNA) where: Base-Base interactions energy: -469.499 where: short stacking energy: -194.036 Base-Backbone interact. energy: -1.600 local terms energy: -213.214490 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -54.665 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -660.522335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.961076 (E_RNA) where: Base-Base interactions energy: -473.916 where: short stacking energy: -196.507 Base-Backbone interact. energy: 0.654 local terms energy: -187.699672 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -51.667 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -653.902877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.902877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.711940 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -183.256 Base-Backbone interact. energy: -0.569 local terms energy: -209.049312 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -49.301 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -584.812331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587439 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -179.851 Base-Backbone interact. energy: -0.436 local terms energy: -159.279156 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -43.928 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -585.587114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199220 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.638 local terms energy: -171.112475 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -758.793563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.793563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.123300 (E_RNA) where: Base-Base interactions energy: -533.805 where: short stacking energy: -227.900 Base-Backbone interact. energy: -2.591 local terms energy: -222.727349 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -59.115 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -736.281628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.281628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.428050 (E_RNA) where: Base-Base interactions energy: -511.457 where: short stacking energy: -218.269 Base-Backbone interact. energy: -1.056 local terms energy: -223.915551 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -744.830731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.830731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.178491 (E_RNA) where: Base-Base interactions energy: -536.211 where: short stacking energy: -219.212 Base-Backbone interact. energy: -0.576 local terms energy: -208.391516 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -58.149 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -689.586705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.586705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.936865 (E_RNA) where: Base-Base interactions energy: -490.789 where: short stacking energy: -190.610 Base-Backbone interact. energy: -0.674 local terms energy: -198.474130 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -48.260 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -705.851372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.851372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617924 (E_RNA) where: Base-Base interactions energy: -501.491 where: short stacking energy: -194.491 Base-Backbone interact. energy: 1.019 local terms energy: -206.145499 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -53.638 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -675.415704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.415704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.008866 (E_RNA) where: Base-Base interactions energy: -465.977 where: short stacking energy: -208.044 Base-Backbone interact. energy: -0.030 local terms energy: -210.001814 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -58.088 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -689.890868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.890868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.285702 (E_RNA) where: Base-Base interactions energy: -497.925 where: short stacking energy: -201.262 Base-Backbone interact. energy: -0.655 local terms energy: -191.705851 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -52.427 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -634.466378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.466378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.922025 (E_RNA) where: Base-Base interactions energy: -462.925 where: short stacking energy: -200.727 Base-Backbone interact. energy: -1.864 local terms energy: -170.133106 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -47.723 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -574.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100504 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.975 local terms energy: -161.298852 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -36.407 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -603.770155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.319730 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -173.425 Base-Backbone interact. energy: -1.334 local terms energy: -172.758426 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 4.550 (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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -767.762505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.762505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.912517 (E_RNA) where: Base-Base interactions energy: -539.770 where: short stacking energy: -225.617 Base-Backbone interact. energy: -2.132 local terms energy: -226.010578 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -58.200 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -754.890037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.890037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.003657 (E_RNA) where: Base-Base interactions energy: -534.084 where: short stacking energy: -224.457 Base-Backbone interact. energy: -1.099 local terms energy: -219.821253 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -62.947 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -704.014959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.014959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.541630 (E_RNA) where: Base-Base interactions energy: -501.779 where: short stacking energy: -203.337 Base-Backbone interact. energy: 0.932 local terms energy: -203.694735 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.527 (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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -740.858250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.858250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.201897 (E_RNA) where: Base-Base interactions energy: -522.950 where: short stacking energy: -229.123 Base-Backbone interact. energy: -0.691 local terms energy: -217.561007 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -57.901 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -726.935094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.935094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.669902 (E_RNA) where: Base-Base interactions energy: -520.810 where: short stacking energy: -210.550 Base-Backbone interact. energy: -1.255 local terms energy: -205.605279 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -54.515 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -692.433530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.433530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.860331 (E_RNA) where: Base-Base interactions energy: -492.590 where: short stacking energy: -208.261 Base-Backbone interact. energy: -0.858 local terms energy: -199.412926 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -54.766 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: 238 Temperature: 1.200000 Total energy: -659.354339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.354339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.122749 (E_RNA) where: Base-Base interactions energy: -477.010 where: short stacking energy: -195.778 Base-Backbone interact. energy: -0.285 local terms energy: -184.827126 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -55.834 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: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -640.132072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.132072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.674507 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -193.467 Base-Backbone interact. energy: -0.874 local terms energy: -172.595272 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -53.626 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: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -615.463204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.463204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257677 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.800 local terms energy: -192.072696 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -41.238 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -539.026178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782600 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.154 local terms energy: -155.280340 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -765.537905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.537905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.630852 (E_RNA) where: Base-Base interactions energy: -543.531 where: short stacking energy: -239.265 Base-Backbone interact. energy: -1.170 local terms energy: -220.930006 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -739.767821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.767821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.064012 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -209.870 Base-Backbone interact. energy: -3.837 local terms energy: -217.452042 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -56.341 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -734.230354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.230354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.386796 (E_RNA) where: Base-Base interactions energy: -520.086 where: short stacking energy: -215.919 Base-Backbone interact. energy: -1.836 local terms energy: -212.464553 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -737.389947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.389947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.970357 (E_RNA) where: Base-Base interactions energy: -524.747 where: short stacking energy: -229.181 Base-Backbone interact. energy: -0.496 local terms energy: -212.727436 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -60.036 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -704.162609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.162609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.463744 (E_RNA) where: Base-Base interactions energy: -505.062 where: short stacking energy: -205.093 Base-Backbone interact. energy: -0.645 local terms energy: -198.756545 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -56.362 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -676.201191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.201191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.866098 (E_RNA) where: Base-Base interactions energy: -494.490 where: short stacking energy: -195.635 Base-Backbone interact. energy: 0.625 local terms energy: -185.000256 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -662.049235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.049235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.325064 (E_RNA) where: Base-Base interactions energy: -471.875 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.256 local terms energy: -190.193900 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -45.436 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -638.780798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.780798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.210232 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.732 local terms energy: -198.800717 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -44.890 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -611.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362697 (E_RNA) where: Base-Base interactions energy: -448.718 where: short stacking energy: -184.578 Base-Backbone interact. energy: -0.677 local terms energy: -165.967617 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -562.436666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009488 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.466 local terms energy: -145.515890 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -39.700 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -776.182097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.182097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.788432 (E_RNA) where: Base-Base interactions energy: -535.250 where: short stacking energy: -229.245 Base-Backbone interact. energy: -1.743 local terms energy: -239.795175 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -66.567 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -728.892170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.892170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.234117 (E_RNA) where: Base-Base interactions energy: -510.916 where: short stacking energy: -209.812 Base-Backbone interact. energy: -1.359 local terms energy: -216.959257 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -57.535 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -718.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.571318 (E_RNA) where: Base-Base interactions energy: -504.250 where: short stacking energy: -221.634 Base-Backbone interact. energy: -0.795 local terms energy: -213.526379 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -58.484 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -731.171746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.171746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.369409 (E_RNA) where: Base-Base interactions energy: -519.564 where: short stacking energy: -192.969 Base-Backbone interact. energy: 0.138 local terms energy: -211.943443 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -53.129 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -695.188810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.188810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.047911 (E_RNA) where: Base-Base interactions energy: -503.837 where: short stacking energy: -202.637 Base-Backbone interact. energy: -1.663 local terms energy: -191.548048 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -672.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.290231 (E_RNA) where: Base-Base interactions energy: -492.424 where: short stacking energy: -189.489 Base-Backbone interact. energy: -1.267 local terms energy: -179.599456 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -47.920 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -645.713100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.713100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.036344 (E_RNA) where: Base-Base interactions energy: -474.244 where: short stacking energy: -179.608 Base-Backbone interact. energy: 0.129 local terms energy: -172.921400 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.250 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -640.604072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.604072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.991748 (E_RNA) where: Base-Base interactions energy: -452.622 where: short stacking energy: -176.906 Base-Backbone interact. energy: -1.595 local terms energy: -187.774308 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -585.774318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386526 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -167.320 Base-Backbone interact. energy: -2.013 local terms energy: -149.484149 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -41.364 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -593.401960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248490 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -191.144 Base-Backbone interact. energy: -0.857 local terms energy: -167.115858 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -765.139515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.139515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.306821 (E_RNA) where: Base-Base interactions energy: -535.740 where: short stacking energy: -234.148 Base-Backbone interact. energy: -3.122 local terms energy: -226.445162 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -63.834 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -740.868081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.868081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.394796 (E_RNA) where: Base-Base interactions energy: -527.096 where: short stacking energy: -214.502 Base-Backbone interact. energy: -0.638 local terms energy: -213.661188 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -728.853441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.287854 (E_RNA) where: Base-Base interactions energy: -509.838 where: short stacking energy: -207.705 Base-Backbone interact. energy: -0.392 local terms energy: -219.058339 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -53.676 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -706.306748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.306748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.829818 (E_RNA) where: Base-Base interactions energy: -507.802 where: short stacking energy: -201.969 Base-Backbone interact. energy: 2.179 local terms energy: -201.206826 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -51.705 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -701.110172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.110172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.908572 (E_RNA) where: Base-Base interactions energy: -501.843 where: short stacking energy: -196.647 Base-Backbone interact. energy: -0.086 local terms energy: -199.979461 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -52.292 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -674.283871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.283871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.524825 (E_RNA) where: Base-Base interactions energy: -475.087 where: short stacking energy: -196.922 Base-Backbone interact. energy: -1.690 local terms energy: -197.748296 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -658.977574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.977574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.958725 (E_RNA) where: Base-Base interactions energy: -472.248 where: short stacking energy: -201.688 Base-Backbone interact. energy: -0.558 local terms energy: -190.152792 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -647.717220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.717220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.496691 (E_RNA) where: Base-Base interactions energy: -455.712 where: short stacking energy: -200.544 Base-Backbone interact. energy: -0.099 local terms energy: -192.685358 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -572.915199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277806 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.180 local terms energy: -169.734266 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -35.889 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -574.146665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385724 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -181.717 Base-Backbone interact. energy: -0.352 local terms energy: -154.783521 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -42.809 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -755.785455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.785455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.869595 (E_RNA) where: Base-Base interactions energy: -523.210 where: short stacking energy: -214.924 Base-Backbone interact. energy: -0.607 local terms energy: -232.052625 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -62.687 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -740.060543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.060543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.494427 (E_RNA) where: Base-Base interactions energy: -523.170 where: short stacking energy: -217.101 Base-Backbone interact. energy: 0.248 local terms energy: -217.572431 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -734.357166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.443090 (E_RNA) where: Base-Base interactions energy: -528.388 where: short stacking energy: -209.807 Base-Backbone interact. energy: -0.245 local terms energy: -205.810108 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -705.089954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.089954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.819078 (E_RNA) where: Base-Base interactions energy: -505.386 where: short stacking energy: -207.753 Base-Backbone interact. energy: -1.963 local terms energy: -198.469863 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -53.052 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -707.557874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.557874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.118800 (E_RNA) where: Base-Base interactions energy: -510.827 where: short stacking energy: -206.823 Base-Backbone interact. energy: 0.919 local terms energy: -199.210846 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -676.448967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.448967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.868959 (E_RNA) where: Base-Base interactions energy: -479.557 where: short stacking energy: -195.047 Base-Backbone interact. energy: 0.417 local terms energy: -197.728903 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -644.573489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.573489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.316160 (E_RNA) where: Base-Base interactions energy: -458.841 where: short stacking energy: -203.935 Base-Backbone interact. energy: -0.341 local terms energy: -186.134539 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -54.276 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -659.168374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.168374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.910236 (E_RNA) where: Base-Base interactions energy: -478.870 where: short stacking energy: -196.165 Base-Backbone interact. energy: -0.705 local terms energy: -181.335641 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -611.145454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.145454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.475548 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -174.221 Base-Backbone interact. energy: 1.320 local terms energy: -197.761930 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.938 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -541.934935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.934935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881735 (E_RNA) where: Base-Base interactions energy: -389.347 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.154 local terms energy: -154.380640 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -38.563 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -752.618868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.618868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.255179 (E_RNA) where: Base-Base interactions energy: -536.349 where: short stacking energy: -220.859 Base-Backbone interact. energy: -1.072 local terms energy: -215.834462 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -60.580 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -747.586421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.586421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.709208 (E_RNA) where: Base-Base interactions energy: -534.418 where: short stacking energy: -219.103 Base-Backbone interact. energy: -1.673 local terms energy: -211.618360 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -734.971420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.377919 (E_RNA) where: Base-Base interactions energy: -522.125 where: short stacking energy: -224.986 Base-Backbone interact. energy: -2.226 local terms energy: -211.026515 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -58.005 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -708.956981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.956981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.339361 (E_RNA) where: Base-Base interactions energy: -503.787 where: short stacking energy: -206.077 Base-Backbone interact. energy: -1.029 local terms energy: -204.523302 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -57.642 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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -694.702633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.702633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.327625 (E_RNA) where: Base-Base interactions energy: -491.819 where: short stacking energy: -197.729 Base-Backbone interact. energy: -2.846 local terms energy: -200.662485 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -57.238 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: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -676.036618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.036618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.449245 (E_RNA) where: Base-Base interactions energy: -482.315 where: short stacking energy: -206.351 Base-Backbone interact. energy: -2.088 local terms energy: -192.046357 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -678.973034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.973034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.456813 (E_RNA) where: Base-Base interactions energy: -470.978 where: short stacking energy: -194.785 Base-Backbone interact. energy: -2.272 local terms energy: -206.206173 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -54.159 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -625.932928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.932928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.154709 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -167.160 Base-Backbone interact. energy: -1.218 local terms energy: -184.507909 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -585.199444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.199444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785652 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -153.609 Base-Backbone interact. energy: 0.042 local terms energy: -164.199188 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -37.818 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: 243 Temperature: 1.350000 Total energy: -562.982224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.982224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538017 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -146.075 Base-Backbone interact. energy: -1.404 local terms energy: -176.146142 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -33.166 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -754.343174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.343174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.481621 (E_RNA) where: Base-Base interactions energy: -524.495 where: short stacking energy: -221.924 Base-Backbone interact. energy: -2.204 local terms energy: -227.782797 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -733.083956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.083956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.273170 (E_RNA) where: Base-Base interactions energy: -523.222 where: short stacking energy: -215.787 Base-Backbone interact. energy: 0.129 local terms energy: -210.180386 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -56.071 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -722.615180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.615180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.954344 (E_RNA) where: Base-Base interactions energy: -527.040 where: short stacking energy: -215.370 Base-Backbone interact. energy: -2.184 local terms energy: -193.731009 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -60.271 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -688.136810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.136810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.421774 (E_RNA) where: Base-Base interactions energy: -473.832 where: short stacking energy: -206.439 Base-Backbone interact. energy: -0.705 local terms energy: -213.884323 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -53.382 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -690.209492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.209492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.472182 (E_RNA) where: Base-Base interactions energy: -492.301 where: short stacking energy: -207.300 Base-Backbone interact. energy: -0.249 local terms energy: -197.921521 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -59.190 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: 244 Temperature: 1.150000 Total energy: -653.378404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.378404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.621040 (E_RNA) where: Base-Base interactions energy: -468.870 where: short stacking energy: -183.211 Base-Backbone interact. energy: -1.080 local terms energy: -183.671203 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -654.628542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.628542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.262052 (E_RNA) where: Base-Base interactions energy: -468.820 where: short stacking energy: -212.790 Base-Backbone interact. energy: 0.151 local terms energy: -186.592898 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -55.025 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: 244 Temperature: 1.250000 Total energy: -645.690152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.856100 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -183.471 Base-Backbone interact. energy: -1.728 local terms energy: -196.775541 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -52.803 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -586.010203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304109 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.764 local terms energy: -169.225187 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -41.178 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -564.028006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.028006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.693092 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.829 local terms energy: -153.299780 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -755.088531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.338836 (E_RNA) where: Base-Base interactions energy: -521.621 where: short stacking energy: -231.406 Base-Backbone interact. energy: -0.471 local terms energy: -233.247460 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -60.272 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -749.029922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.029922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.320046 (E_RNA) where: Base-Base interactions energy: -532.378 where: short stacking energy: -230.481 Base-Backbone interact. energy: -1.450 local terms energy: -215.492951 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -60.245 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -717.801782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.801782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.376382 (E_RNA) where: Base-Base interactions energy: -522.893 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.203 local terms energy: -195.280879 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.044 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -707.569363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.569363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.679623 (E_RNA) where: Base-Base interactions energy: -517.673 where: short stacking energy: -204.514 Base-Backbone interact. energy: -2.105 local terms energy: -187.901255 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -677.528640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.528640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.144435 (E_RNA) where: Base-Base interactions energy: -490.066 where: short stacking energy: -209.455 Base-Backbone interact. energy: -0.516 local terms energy: -187.562078 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -44.417 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: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -695.839004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.629330 (E_RNA) where: Base-Base interactions energy: -494.503 where: short stacking energy: -202.186 Base-Backbone interact. energy: -0.644 local terms energy: -201.483193 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -60.898 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -653.646464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.646464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.722445 (E_RNA) where: Base-Base interactions energy: -453.752 where: short stacking energy: -185.900 Base-Backbone interact. energy: -1.235 local terms energy: -199.734631 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -57.582 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -669.352022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.352022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.987984 (E_RNA) where: Base-Base interactions energy: -461.374 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.132 local terms energy: -208.482608 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -57.755 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -583.205369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161438 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.752 local terms energy: -176.827223 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -590.711079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437999 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -183.232 Base-Backbone interact. energy: -0.664 local terms energy: -175.033102 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -44.817 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -753.003076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.003076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.203797 (E_RNA) where: Base-Base interactions energy: -533.983 where: short stacking energy: -226.941 Base-Backbone interact. energy: -2.201 local terms energy: -217.019150 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -53.236 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -752.087200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.087200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.376732 (E_RNA) where: Base-Base interactions energy: -525.749 where: short stacking energy: -209.292 Base-Backbone interact. energy: -1.286 local terms energy: -225.341610 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -60.142 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -720.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.440699 (E_RNA) where: Base-Base interactions energy: -515.381 where: short stacking energy: -222.840 Base-Backbone interact. energy: -0.738 local terms energy: -206.321635 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -707.555653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.555653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.746273 (E_RNA) where: Base-Base interactions energy: -504.508 where: short stacking energy: -202.271 Base-Backbone interact. energy: -1.980 local terms energy: -201.258031 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -50.950 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -717.959252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.959252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.100476 (E_RNA) where: Base-Base interactions energy: -501.386 where: short stacking energy: -206.635 Base-Backbone interact. energy: -0.688 local terms energy: -216.026744 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -671.493259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.493259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.111364 (E_RNA) where: Base-Base interactions energy: -477.849 where: short stacking energy: -197.576 Base-Backbone interact. energy: -2.927 local terms energy: -191.335251 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -667.915909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.915909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.734353 (E_RNA) where: Base-Base interactions energy: -471.825 where: short stacking energy: -197.584 Base-Backbone interact. energy: -0.519 local terms energy: -196.390538 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.387 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -625.487666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.487666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.591772 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -178.565 Base-Backbone interact. energy: -0.970 local terms energy: -179.966666 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.596 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -586.212121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554962 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -158.488 Base-Backbone interact. energy: 6.653 local terms energy: -178.687292 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -589.616732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250350 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -174.711 Base-Backbone interact. energy: -0.239 local terms energy: -160.867973 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.519 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -757.641754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.819771 (E_RNA) where: Base-Base interactions energy: -533.942 where: short stacking energy: -229.371 Base-Backbone interact. energy: -1.650 local terms energy: -222.227869 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -57.655 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: 247 Temperature: 0.950000 Total energy: -735.203103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.203103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.563896 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -229.886 Base-Backbone interact. energy: -0.956 local terms energy: -229.382333 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -61.627 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -732.315729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.502398 (E_RNA) where: Base-Base interactions energy: -515.622 where: short stacking energy: -219.519 Base-Backbone interact. energy: -1.588 local terms energy: -215.291918 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -729.647262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.647262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.338155 (E_RNA) where: Base-Base interactions energy: -507.803 where: short stacking energy: -203.659 Base-Backbone interact. energy: -0.525 local terms energy: -222.010910 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -55.487 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -689.506008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.506008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.623423 (E_RNA) where: Base-Base interactions energy: -488.059 where: short stacking energy: -206.401 Base-Backbone interact. energy: -0.722 local terms energy: -200.842155 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -52.001 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -683.716653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.716653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.855567 (E_RNA) where: Base-Base interactions energy: -474.143 where: short stacking energy: -197.734 Base-Backbone interact. energy: -0.130 local terms energy: -209.582527 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -670.364374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.364374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.613972 (E_RNA) where: Base-Base interactions energy: -483.949 where: short stacking energy: -206.565 Base-Backbone interact. energy: 0.740 local terms energy: -187.405444 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -53.721 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: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -622.793851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.793851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.078727 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -170.606 Base-Backbone interact. energy: 0.035 local terms energy: -192.583057 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -588.024439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388272 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -173.659 Base-Backbone interact. energy: 1.124 local terms energy: -162.807119 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -43.303 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -584.136304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521693 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -162.873 Base-Backbone interact. energy: 1.684 local terms energy: -159.584836 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -759.040296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.040296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.277271 (E_RNA) where: Base-Base interactions energy: -529.513 where: short stacking energy: -224.286 Base-Backbone interact. energy: -3.144 local terms energy: -226.620660 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -61.094 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -731.348580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.348580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.529066 (E_RNA) where: Base-Base interactions energy: -507.690 where: short stacking energy: -233.219 Base-Backbone interact. energy: 1.188 local terms energy: -226.026732 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -717.825848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.825848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.376763 (E_RNA) where: Base-Base interactions energy: -509.713 where: short stacking energy: -209.169 Base-Backbone interact. energy: -0.514 local terms energy: -208.149658 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -60.627 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -703.356714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.356714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.625442 (E_RNA) where: Base-Base interactions energy: -496.043 where: short stacking energy: -196.467 Base-Backbone interact. energy: -1.551 local terms energy: -206.031711 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -51.825 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -680.705190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.705190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.308343 (E_RNA) where: Base-Base interactions energy: -486.907 where: short stacking energy: -188.235 Base-Backbone interact. energy: -2.175 local terms energy: -192.226717 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -670.749709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.749709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.147110 (E_RNA) where: Base-Base interactions energy: -480.629 where: short stacking energy: -183.125 Base-Backbone interact. energy: -1.023 local terms energy: -189.495278 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -672.564216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.564216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.272416 (E_RNA) where: Base-Base interactions energy: -479.465 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.535 local terms energy: -193.273149 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.247 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -610.858294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.858294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.739265 (E_RNA) where: Base-Base interactions energy: -450.661 where: short stacking energy: -184.540 Base-Backbone interact. energy: -0.042 local terms energy: -161.036684 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -647.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.420830 (E_RNA) where: Base-Base interactions energy: -458.122 where: short stacking energy: -181.564 Base-Backbone interact. energy: -0.810 local terms energy: -190.488853 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -43.766 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: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -551.478233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835773 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -166.315 Base-Backbone interact. energy: 0.357 local terms energy: -136.917641 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -38.572 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -774.846087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.846087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.637943 (E_RNA) where: Base-Base interactions energy: -540.051 where: short stacking energy: -225.452 Base-Backbone interact. energy: -1.450 local terms energy: -234.136718 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -60.399 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -737.853024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.853024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.073156 (E_RNA) where: Base-Base interactions energy: -511.512 where: short stacking energy: -215.717 Base-Backbone interact. energy: -1.013 local terms energy: -225.547749 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -61.829 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -716.077451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.077451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.323791 (E_RNA) where: Base-Base interactions energy: -500.987 where: short stacking energy: -227.209 Base-Backbone interact. energy: -0.495 local terms energy: -215.841808 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -710.004710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.326402 (E_RNA) where: Base-Base interactions energy: -510.499 where: short stacking energy: -202.009 Base-Backbone interact. energy: -1.758 local terms energy: -198.069265 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -55.179 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -681.868842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.868842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.183797 (E_RNA) where: Base-Base interactions energy: -483.505 where: short stacking energy: -199.183 Base-Backbone interact. energy: -1.075 local terms energy: -197.603466 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -51.013 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -699.268052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.268052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.053041 (E_RNA) where: Base-Base interactions energy: -496.695 where: short stacking energy: -207.806 Base-Backbone interact. energy: -0.860 local terms energy: -202.498090 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -52.429 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -666.705771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.705771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.863099 (E_RNA) where: Base-Base interactions energy: -475.186 where: short stacking energy: -187.459 Base-Backbone interact. energy: -0.568 local terms energy: -191.109048 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -43.869 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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -636.056850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.056850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.454633 (E_RNA) where: Base-Base interactions energy: -454.722 where: short stacking energy: -179.938 Base-Backbone interact. energy: -0.134 local terms energy: -181.598543 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.896 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -593.110371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334099 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.361 local terms energy: -175.558540 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -577.976556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743704 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -178.023 Base-Backbone interact. energy: -0.858 local terms energy: -170.145995 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -773.945546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.945546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.090442 (E_RNA) where: Base-Base interactions energy: -542.379 where: short stacking energy: -229.442 Base-Backbone interact. energy: -0.986 local terms energy: -230.725289 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -61.616 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -735.009640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.009640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.121425 (E_RNA) where: Base-Base interactions energy: -501.923 where: short stacking energy: -218.683 Base-Backbone interact. energy: -1.126 local terms energy: -232.072932 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -66.803 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -724.878990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.878990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.260864 (E_RNA) where: Base-Base interactions energy: -503.168 where: short stacking energy: -213.510 Base-Backbone interact. energy: -0.522 local terms energy: -221.570834 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -50.387 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -717.533543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.533543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.718369 (E_RNA) where: Base-Base interactions energy: -507.677 where: short stacking energy: -211.488 Base-Backbone interact. energy: -1.116 local terms energy: -208.924865 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -705.852815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.852815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.983425 (E_RNA) where: Base-Base interactions energy: -505.378 where: short stacking energy: -218.141 Base-Backbone interact. energy: -0.410 local terms energy: -201.195153 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -58.658 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -680.118369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.118369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.936475 (E_RNA) where: Base-Base interactions energy: -491.921 where: short stacking energy: -191.832 Base-Backbone interact. energy: -1.198 local terms energy: -187.817166 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -46.338 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -624.041256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.041256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.621938 (E_RNA) where: Base-Base interactions energy: -450.320 where: short stacking energy: -179.212 Base-Backbone interact. energy: -0.071 local terms energy: -175.230393 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 1.581 (S_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: 250 Temperature: 1.250000 Total energy: -611.275182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.354354 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.773 local terms energy: -178.342091 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -618.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.864970 (E_RNA) where: Base-Base interactions energy: -454.338 where: short stacking energy: -185.343 Base-Backbone interact. energy: -1.712 local terms energy: -163.815757 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -565.868041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186409 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -164.281 Base-Backbone interact. energy: 0.085 local terms energy: -148.988027 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -765.231434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.231434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.326596 (E_RNA) where: Base-Base interactions energy: -535.489 where: short stacking energy: -221.258 Base-Backbone interact. energy: -1.976 local terms energy: -227.862230 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -733.616369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.616369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.158712 (E_RNA) where: Base-Base interactions energy: -521.314 where: short stacking energy: -206.282 Base-Backbone interact. energy: 1.948 local terms energy: -214.792769 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -57.618 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: 251 Temperature: 1.000000 Total energy: -712.758331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.758331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.398877 (E_RNA) where: Base-Base interactions energy: -495.740 where: short stacking energy: -205.407 Base-Backbone interact. energy: -0.290 local terms energy: -217.368420 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -50.050 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -721.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.830883 (E_RNA) where: Base-Base interactions energy: -497.638 where: short stacking energy: -218.621 Base-Backbone interact. energy: -1.846 local terms energy: -222.347264 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -55.221 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -695.520376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.520376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.880283 (E_RNA) where: Base-Base interactions energy: -500.889 where: short stacking energy: -197.985 Base-Backbone interact. energy: -1.629 local terms energy: -193.361983 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -55.845 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -674.468222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.468222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.696509 (E_RNA) where: Base-Base interactions energy: -487.201 where: short stacking energy: -192.550 Base-Backbone interact. energy: -0.323 local terms energy: -187.172599 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -653.291802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.291802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.595089 (E_RNA) where: Base-Base interactions energy: -460.261 where: short stacking energy: -190.307 Base-Backbone interact. energy: -1.458 local terms energy: -191.875881 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -595.382446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678666 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -172.931 Base-Backbone interact. energy: -1.017 local terms energy: -159.878760 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 1.296 (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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -600.944872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.901424 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -175.753 Base-Backbone interact. energy: -1.021 local terms energy: -174.456402 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.019 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -577.711867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239031 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -167.658 Base-Backbone interact. energy: 1.235 local terms energy: -152.056483 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 2.527 (S_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: 252 Temperature: 0.900000 Total energy: -742.098918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.098918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.320706 (E_RNA) where: Base-Base interactions energy: -521.546 where: short stacking energy: -196.021 Base-Backbone interact. energy: -1.839 local terms energy: -218.935039 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -752.090866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.090866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.650589 (E_RNA) where: Base-Base interactions energy: -522.546 where: short stacking energy: -221.139 Base-Backbone interact. energy: -2.332 local terms energy: -227.772939 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -62.974 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -736.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.342274 (E_RNA) where: Base-Base interactions energy: -514.034 where: short stacking energy: -224.795 Base-Backbone interact. energy: 1.853 local terms energy: -224.161024 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -58.524 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -724.988603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.988603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.085140 (E_RNA) where: Base-Base interactions energy: -519.821 where: short stacking energy: -213.351 Base-Backbone interact. energy: -0.030 local terms energy: -206.233779 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -56.103 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -689.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.463173 (E_RNA) where: Base-Base interactions energy: -482.790 where: short stacking energy: -190.330 Base-Backbone interact. energy: 1.352 local terms energy: -208.024632 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -54.321 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: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -685.196875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.568242 (E_RNA) where: Base-Base interactions energy: -477.848 where: short stacking energy: -216.119 Base-Backbone interact. energy: -1.388 local terms energy: -206.331696 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -59.380 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -644.770310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.770310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.550354 (E_RNA) where: Base-Base interactions energy: -448.131 where: short stacking energy: -186.443 Base-Backbone interact. energy: -1.357 local terms energy: -196.061783 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -651.202721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.202721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.658864 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -194.934 Base-Backbone interact. energy: -0.347 local terms energy: -199.365291 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -54.531 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -620.271651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.271651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008890 (E_RNA) where: Base-Base interactions energy: -446.171 where: short stacking energy: -177.931 Base-Backbone interact. energy: -0.267 local terms energy: -174.569937 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -579.562199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128529 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.483 local terms energy: -170.030049 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.378 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: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -775.477170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.477170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.651207 (E_RNA) where: Base-Base interactions energy: -553.161 where: short stacking energy: -217.338 Base-Backbone interact. energy: -0.410 local terms energy: -222.080678 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -57.176 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -745.302093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.302093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.855725 (E_RNA) where: Base-Base interactions energy: -524.112 where: short stacking energy: -221.889 Base-Backbone interact. energy: -1.421 local terms energy: -220.322872 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -63.095 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -719.770598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.770598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.675819 (E_RNA) where: Base-Base interactions energy: -501.201 where: short stacking energy: -211.537 Base-Backbone interact. energy: -0.580 local terms energy: -218.894722 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -61.476 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -726.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.935678 (E_RNA) where: Base-Base interactions energy: -490.854 where: short stacking energy: -223.838 Base-Backbone interact. energy: -1.055 local terms energy: -236.026823 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -69.060 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -714.715804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.715804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.023441 (E_RNA) where: Base-Base interactions energy: -507.847 where: short stacking energy: -211.030 Base-Backbone interact. energy: -2.001 local terms energy: -205.175499 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -57.526 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -660.522268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.522268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.492484 (E_RNA) where: Base-Base interactions energy: -469.246 where: short stacking energy: -188.458 Base-Backbone interact. energy: 2.400 local terms energy: -194.646019 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.741 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -680.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.147069 (E_RNA) where: Base-Base interactions energy: -482.805 where: short stacking energy: -204.629 Base-Backbone interact. energy: -1.486 local terms energy: -195.855958 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -52.639 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -628.708526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.708526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.248806 (E_RNA) where: Base-Base interactions energy: -443.949 where: short stacking energy: -191.681 Base-Backbone interact. energy: 2.332 local terms energy: -187.632050 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -53.871 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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -562.237602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599511 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.522 local terms energy: -183.876228 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -42.416 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -573.261081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331563 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -155.089 Base-Backbone interact. energy: 3.377 local terms energy: -179.009326 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -43.064 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -769.020686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.020686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.121392 (E_RNA) where: Base-Base interactions energy: -558.821 where: short stacking energy: -230.566 Base-Backbone interact. energy: -0.696 local terms energy: -209.604465 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -60.826 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -735.532735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.532735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.292818 (E_RNA) where: Base-Base interactions energy: -513.471 where: short stacking energy: -218.663 Base-Backbone interact. energy: -0.827 local terms energy: -221.995002 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -61.016 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: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -760.721498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.721498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.939171 (E_RNA) where: Base-Base interactions energy: -538.382 where: short stacking energy: -228.131 Base-Backbone interact. energy: -1.107 local terms energy: -221.450415 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -61.281 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: 254 Temperature: 1.050000 Total energy: -714.928477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.928477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.324369 (E_RNA) where: Base-Base interactions energy: -508.316 where: short stacking energy: -214.075 Base-Backbone interact. energy: -0.240 local terms energy: -206.767952 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -55.318 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -716.090054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.090054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.498387 (E_RNA) where: Base-Base interactions energy: -515.452 where: short stacking energy: -220.501 Base-Backbone interact. energy: -1.599 local terms energy: -199.447575 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -55.282 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -651.843901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.843901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.544675 (E_RNA) where: Base-Base interactions energy: -464.528 where: short stacking energy: -188.150 Base-Backbone interact. energy: -1.080 local terms energy: -186.936755 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -52.515 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -651.088263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.088263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.848493 (E_RNA) where: Base-Base interactions energy: -466.994 where: short stacking energy: -186.276 Base-Backbone interact. energy: -0.880 local terms energy: -183.974196 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.531 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -625.988654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.988654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.291680 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.393 local terms energy: -186.754612 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -40.507 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -576.910539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243272 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -176.484 Base-Backbone interact. energy: -0.524 local terms energy: -170.613690 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 3.333 (S_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: 254 Temperature: 1.350000 Total energy: -569.698409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061285 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -157.610 Base-Backbone interact. energy: -1.739 local terms energy: -152.728953 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -772.994574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.994574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.412944 (E_RNA) where: Base-Base interactions energy: -538.901 where: short stacking energy: -226.881 Base-Backbone interact. energy: 1.291 local terms energy: -235.802911 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -63.912 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -764.427636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.427636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.623566 (E_RNA) where: Base-Base interactions energy: -526.873 where: short stacking energy: -231.821 Base-Backbone interact. energy: -2.060 local terms energy: -235.689935 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -69.107 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -739.299394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.299394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.623973 (E_RNA) where: Base-Base interactions energy: -513.208 where: short stacking energy: -217.449 Base-Backbone interact. energy: -0.220 local terms energy: -226.196057 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -56.612 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -705.547574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.547574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.864971 (E_RNA) where: Base-Base interactions energy: -500.014 where: short stacking energy: -211.932 Base-Backbone interact. energy: -3.167 local terms energy: -202.683343 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -48.447 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -706.449403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.449403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.801290 (E_RNA) where: Base-Base interactions energy: -505.319 where: short stacking energy: -211.047 Base-Backbone interact. energy: -0.194 local terms energy: -205.287850 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -674.647253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.647253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005457 (E_RNA) where: Base-Base interactions energy: -464.124 where: short stacking energy: -207.084 Base-Backbone interact. energy: -1.300 local terms energy: -209.581903 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -51.863 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -637.738520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.738520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.305952 (E_RNA) where: Base-Base interactions energy: -452.903 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.407 local terms energy: -185.996076 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -614.236762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.236762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.148042 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -180.370 Base-Backbone interact. energy: 0.031 local terms energy: -172.122313 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -43.279 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -584.075986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614243 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.844 local terms energy: -178.562285 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -44.258 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -610.432933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273630 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.386 local terms energy: -179.390752 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -44.158 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -766.334762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.334762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.609173 (E_RNA) where: Base-Base interactions energy: -538.059 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.091 local terms energy: -228.458936 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -56.352 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -748.160260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.160260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.443567 (E_RNA) where: Base-Base interactions energy: -526.250 where: short stacking energy: -226.035 Base-Backbone interact. energy: -2.284 local terms energy: -219.909682 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -59.561 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -708.504704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.504704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.757715 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -211.617 Base-Backbone interact. energy: -0.193 local terms energy: -210.683117 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -715.823032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.823032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.186174 (E_RNA) where: Base-Base interactions energy: -504.104 where: short stacking energy: -211.844 Base-Backbone interact. energy: -2.959 local terms energy: -209.123923 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -53.959 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -690.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.632192 (E_RNA) where: Base-Base interactions energy: -470.458 where: short stacking energy: -203.919 Base-Backbone interact. energy: -1.158 local terms energy: -219.016114 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -60.354 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -678.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.000160 (E_RNA) where: Base-Base interactions energy: -466.706 where: short stacking energy: -204.990 Base-Backbone interact. energy: -0.330 local terms energy: -211.964451 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -660.165184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.165184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.477819 (E_RNA) where: Base-Base interactions energy: -470.178 where: short stacking energy: -193.590 Base-Backbone interact. energy: -0.831 local terms energy: -189.468450 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -616.021595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.021595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.174900 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -184.979 Base-Backbone interact. energy: -0.711 local terms energy: -181.168362 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -618.620929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.620929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.060469 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.305 local terms energy: -160.505913 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.647 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -569.649125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689473 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.872 local terms energy: -165.679395 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -774.840574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.840574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.248883 (E_RNA) where: Base-Base interactions energy: -549.337 where: short stacking energy: -231.170 Base-Backbone interact. energy: 1.804 local terms energy: -227.715509 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -62.542 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -744.327041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.327041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.955941 (E_RNA) where: Base-Base interactions energy: -520.785 where: short stacking energy: -223.898 Base-Backbone interact. energy: -1.473 local terms energy: -222.698243 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -63.343 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -731.862740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.862740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.269067 (E_RNA) where: Base-Base interactions energy: -529.462 where: short stacking energy: -228.621 Base-Backbone interact. energy: -0.470 local terms energy: -202.337890 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -56.495 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -712.117232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.117232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.534493 (E_RNA) where: Base-Base interactions energy: -487.815 where: short stacking energy: -204.599 Base-Backbone interact. energy: -2.775 local terms energy: -221.944959 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -57.369 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -672.949688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.949688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.070473 (E_RNA) where: Base-Base interactions energy: -477.461 where: short stacking energy: -196.025 Base-Backbone interact. energy: 1.069 local terms energy: -196.678407 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -52.280 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: 257 Temperature: 1.150000 Total energy: -663.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.421907 (E_RNA) where: Base-Base interactions energy: -469.439 where: short stacking energy: -198.424 Base-Backbone interact. energy: -2.340 local terms energy: -192.643555 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -54.079 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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -639.858973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.858973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.362565 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -196.944 Base-Backbone interact. energy: -1.133 local terms energy: -194.001076 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -628.823100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.823100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.062929 (E_RNA) where: Base-Base interactions energy: -449.543 where: short stacking energy: -195.416 Base-Backbone interact. energy: -1.170 local terms energy: -180.349497 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -592.773644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108271 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -183.214 Base-Backbone interact. energy: -0.320 local terms energy: -168.045474 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.176 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: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -574.017240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796885 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -154.950 Base-Backbone interact. energy: -2.415 local terms energy: -155.906634 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 2.780 (S_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: 258 Temperature: 0.900000 Total energy: -773.962290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.962290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.166547 (E_RNA) where: Base-Base interactions energy: -543.349 where: short stacking energy: -235.460 Base-Backbone interact. energy: -3.054 local terms energy: -227.763807 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -62.454 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -736.678803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.678803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.947493 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -225.570 Base-Backbone interact. energy: -1.814 local terms energy: -216.063344 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -714.554066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.554066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.966731 (E_RNA) where: Base-Base interactions energy: -506.716 where: short stacking energy: -202.892 Base-Backbone interact. energy: -1.143 local terms energy: -207.107199 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -694.230122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.230122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.995488 (E_RNA) where: Base-Base interactions energy: -485.214 where: short stacking energy: -206.447 Base-Backbone interact. energy: -1.590 local terms energy: -208.191357 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -54.387 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -659.349479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.349479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.614178 (E_RNA) where: Base-Base interactions energy: -454.476 where: short stacking energy: -186.239 Base-Backbone interact. energy: -2.780 local terms energy: -202.358749 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -666.562258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.562258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.219224 (E_RNA) where: Base-Base interactions energy: -459.003 where: short stacking energy: -196.034 Base-Backbone interact. energy: -1.227 local terms energy: -206.989097 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.450 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -654.951809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.951809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.058862 (E_RNA) where: Base-Base interactions energy: -469.494 where: short stacking energy: -187.675 Base-Backbone interact. energy: -1.287 local terms energy: -185.278371 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -656.340826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.340826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.457226 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -187.761 Base-Backbone interact. energy: -0.677 local terms energy: -210.175799 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -607.980688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857681 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -181.628 Base-Backbone interact. energy: 0.176 local terms energy: -176.424790 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -50.038 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -592.053384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.053384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886401 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.386 local terms energy: -172.537870 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -44.855 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -768.538607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.538607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.746451 (E_RNA) where: Base-Base interactions energy: -547.674 where: short stacking energy: -236.170 Base-Backbone interact. energy: -0.797 local terms energy: -220.275739 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -59.369 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -733.267150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.267150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.073987 (E_RNA) where: Base-Base interactions energy: -508.515 where: short stacking energy: -202.543 Base-Backbone interact. energy: -2.607 local terms energy: -222.951597 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -60.433 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -702.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.028235 (E_RNA) where: Base-Base interactions energy: -487.429 where: short stacking energy: -210.217 Base-Backbone interact. energy: -0.600 local terms energy: -217.999244 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -697.238928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.238928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.267810 (E_RNA) where: Base-Base interactions energy: -477.458 where: short stacking energy: -203.053 Base-Backbone interact. energy: -0.725 local terms energy: -220.085190 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -65.003 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -661.516290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.516290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.960212 (E_RNA) where: Base-Base interactions energy: -472.504 where: short stacking energy: -186.842 Base-Backbone interact. energy: -1.520 local terms energy: -187.936246 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -48.843 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -673.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.819840 (E_RNA) where: Base-Base interactions energy: -470.572 where: short stacking energy: -196.299 Base-Backbone interact. energy: 4.800 local terms energy: -208.048543 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -53.716 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -646.747448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.747448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.071755 (E_RNA) where: Base-Base interactions energy: -466.555 where: short stacking energy: -186.581 Base-Backbone interact. energy: -0.733 local terms energy: -179.783849 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -652.207145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.207145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.717731 (E_RNA) where: Base-Base interactions energy: -458.851 where: short stacking energy: -180.477 Base-Backbone interact. energy: -0.989 local terms energy: -192.877722 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -608.331985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075908 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -172.122 Base-Backbone interact. energy: -1.013 local terms energy: -188.743255 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -46.098 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -583.441752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944356 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -167.938 Base-Backbone interact. energy: 0.235 local terms energy: -177.895078 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -758.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.946397 (E_RNA) where: Base-Base interactions energy: -533.875 where: short stacking energy: -214.091 Base-Backbone interact. energy: -1.485 local terms energy: -223.586692 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -760.642784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.066084 (E_RNA) where: Base-Base interactions energy: -527.281 where: short stacking energy: -221.487 Base-Backbone interact. energy: -0.740 local terms energy: -234.045474 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 1.423 (S_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: -724.358330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.358330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.507307 (E_RNA) where: Base-Base interactions energy: -514.200 where: short stacking energy: -211.995 Base-Backbone interact. energy: -1.096 local terms energy: -209.211003 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -60.108 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -704.489543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.489543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.694679 (E_RNA) where: Base-Base interactions energy: -477.596 where: short stacking energy: -206.572 Base-Backbone interact. energy: -2.528 local terms energy: -224.570651 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -62.615 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -673.080291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.080291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.769415 (E_RNA) where: Base-Base interactions energy: -482.720 where: short stacking energy: -207.541 Base-Backbone interact. energy: -1.069 local terms energy: -189.980407 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -53.681 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -639.249297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.249297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.587922 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -175.074 Base-Backbone interact. energy: 0.316 local terms energy: -198.145799 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -50.095 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -603.145300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.453117 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -187.324 Base-Backbone interact. energy: 0.941 local terms energy: -170.076869 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.941 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -632.457583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.457583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.437412 (E_RNA) where: Base-Base interactions energy: -442.910 where: short stacking energy: -187.027 Base-Backbone interact. energy: 0.009 local terms energy: -190.536931 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -46.707 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: 260 Temperature: 1.300000 Total energy: -605.894132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268066 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -188.785 Base-Backbone interact. energy: 3.591 local terms energy: -175.429972 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -46.947 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -562.101139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143314 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.675 local terms energy: -154.363053 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -748.704796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.704796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.798547 (E_RNA) where: Base-Base interactions energy: -527.259 where: short stacking energy: -223.346 Base-Backbone interact. energy: -1.813 local terms energy: -219.727108 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -749.414117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.414117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.711003 (E_RNA) where: Base-Base interactions energy: -527.706 where: short stacking energy: -224.131 Base-Backbone interact. energy: -1.003 local terms energy: -221.002170 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -62.204 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -712.876497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.876497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.709606 (E_RNA) where: Base-Base interactions energy: -490.398 where: short stacking energy: -207.753 Base-Backbone interact. energy: -0.202 local terms energy: -223.109614 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -57.144 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -694.536655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.536655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.951215 (E_RNA) where: Base-Base interactions energy: -481.511 where: short stacking energy: -201.103 Base-Backbone interact. energy: 0.109 local terms energy: -213.549387 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -54.821 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -673.664914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.664914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.445917 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -197.324 Base-Backbone interact. energy: -1.382 local terms energy: -190.116509 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.294 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: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -663.982914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.982914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.422590 (E_RNA) where: Base-Base interactions energy: -478.182 where: short stacking energy: -195.636 Base-Backbone interact. energy: -0.749 local terms energy: -185.491521 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -45.014 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -629.985275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.985275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.072224 (E_RNA) where: Base-Base interactions energy: -448.655 where: short stacking energy: -185.147 Base-Backbone interact. energy: -1.499 local terms energy: -181.918479 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -615.885936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.885936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.626387 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -186.856 Base-Backbone interact. energy: 1.388 local terms energy: -177.559112 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -611.829481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.829481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122526 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -179.788 Base-Backbone interact. energy: -1.516 local terms energy: -176.527178 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -43.180 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -589.811681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.811681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767877 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.278 local terms energy: -172.975308 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -763.795673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.795673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.974765 (E_RNA) where: Base-Base interactions energy: -536.449 where: short stacking energy: -225.950 Base-Backbone interact. energy: 0.166 local terms energy: -227.691742 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -59.918 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -741.927684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.927684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.357506 (E_RNA) where: Base-Base interactions energy: -514.942 where: short stacking energy: -226.945 Base-Backbone interact. energy: -2.299 local terms energy: -225.116050 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -62.971 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: 262 Temperature: 1.000000 Total energy: -706.628148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.628148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.874170 (E_RNA) where: Base-Base interactions energy: -491.559 where: short stacking energy: -198.697 Base-Backbone interact. energy: -1.733 local terms energy: -213.581754 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -707.330677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.330677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.920418 (E_RNA) where: Base-Base interactions energy: -500.334 where: short stacking energy: -220.030 Base-Backbone interact. energy: 2.192 local terms energy: -209.778394 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -57.400 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -681.050464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.050464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.567815 (E_RNA) where: Base-Base interactions energy: -467.977 where: short stacking energy: -202.656 Base-Backbone interact. energy: -2.233 local terms energy: -211.357976 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -55.717 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -667.671122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.671122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.564581 (E_RNA) where: Base-Base interactions energy: -477.358 where: short stacking energy: -182.312 Base-Backbone interact. energy: -0.461 local terms energy: -190.745151 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -47.256 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -616.532610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.532610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.626614 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -180.086 Base-Backbone interact. energy: -0.814 local terms energy: -172.696241 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -627.322931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.322931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663047 (E_RNA) where: Base-Base interactions energy: -451.472 where: short stacking energy: -183.977 Base-Backbone interact. energy: -2.397 local terms energy: -173.793637 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -51.912 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -582.565215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362965 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.841 local terms energy: -154.101378 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -47.897 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -567.600820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162540 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.661 local terms energy: -177.699723 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -31.980 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -773.996338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.996338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.175945 (E_RNA) where: Base-Base interactions energy: -538.194 where: short stacking energy: -241.630 Base-Backbone interact. energy: -0.293 local terms energy: -235.688352 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -740.242814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.242814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.307734 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -222.132 Base-Backbone interact. energy: -0.818 local terms energy: -219.954044 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -62.045 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -720.114373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.114373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.277664 (E_RNA) where: Base-Base interactions energy: -509.358 where: short stacking energy: -203.988 Base-Backbone interact. energy: -1.033 local terms energy: -209.886976 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -53.097 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -708.200479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.200479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.537653 (E_RNA) where: Base-Base interactions energy: -491.561 where: short stacking energy: -205.678 Base-Backbone interact. energy: -2.063 local terms energy: -214.913590 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -56.124 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -684.548928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.548928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.292851 (E_RNA) where: Base-Base interactions energy: -492.042 where: short stacking energy: -200.459 Base-Backbone interact. energy: -0.630 local terms energy: -192.621459 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -49.171 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -664.681620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.681620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.057174 (E_RNA) where: Base-Base interactions energy: -480.526 where: short stacking energy: -184.857 Base-Backbone interact. energy: -0.485 local terms energy: -184.046534 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -42.496 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: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -612.477546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106007 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -174.655 Base-Backbone interact. energy: -1.040 local terms energy: -179.276875 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -47.367 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -600.357866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808334 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.426 local terms energy: -163.995511 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -45.512 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -613.434082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.434082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.888854 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -178.625 Base-Backbone interact. energy: -0.377 local terms energy: -172.285409 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -40.693 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -593.800402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435506 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -179.261 Base-Backbone interact. energy: -0.493 local terms energy: -176.583750 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -765.313721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.313721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.959178 (E_RNA) where: Base-Base interactions energy: -520.739 where: short stacking energy: -235.211 Base-Backbone interact. energy: -1.109 local terms energy: -244.110800 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -66.242 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -741.759528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.759528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.240225 (E_RNA) where: Base-Base interactions energy: -522.695 where: short stacking energy: -242.916 Base-Backbone interact. energy: 0.073 local terms energy: -219.618750 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -63.892 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -718.749137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.749137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.202218 (E_RNA) where: Base-Base interactions energy: -504.152 where: short stacking energy: -205.251 Base-Backbone interact. energy: -0.822 local terms energy: -214.228617 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -46.797 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -693.650853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.650853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.311770 (E_RNA) where: Base-Base interactions energy: -493.205 where: short stacking energy: -205.033 Base-Backbone interact. energy: -0.398 local terms energy: -200.708098 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -55.005 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -681.845160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.845160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.640528 (E_RNA) where: Base-Base interactions energy: -479.353 where: short stacking energy: -196.770 Base-Backbone interact. energy: 0.159 local terms energy: -204.445743 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -56.913 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -644.316822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.316822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.715437 (E_RNA) where: Base-Base interactions energy: -459.808 where: short stacking energy: -197.434 Base-Backbone interact. energy: 0.936 local terms energy: -185.842840 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.789 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -624.628477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.628477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.129789 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -177.043 Base-Backbone interact. energy: -0.836 local terms energy: -199.113756 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -616.711656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.711656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.737577 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -179.278 Base-Backbone interact. energy: 0.130 local terms energy: -188.987402 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -597.155447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.155447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620149 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -176.421 Base-Backbone interact. energy: -1.868 local terms energy: -177.970304 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -41.677 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -587.623825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162686 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -162.743 Base-Backbone interact. energy: -2.268 local terms energy: -167.738328 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -756.863247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.863247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.159634 (E_RNA) where: Base-Base interactions energy: -533.293 where: short stacking energy: -196.644 Base-Backbone interact. energy: -2.235 local terms energy: -221.631676 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -57.117 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -720.439825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.439825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.102252 (E_RNA) where: Base-Base interactions energy: -498.848 where: short stacking energy: -219.625 Base-Backbone interact. energy: -2.136 local terms energy: -220.118288 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -63.124 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -715.259274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.259274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.436777 (E_RNA) where: Base-Base interactions energy: -502.917 where: short stacking energy: -214.253 Base-Backbone interact. energy: 0.241 local terms energy: -212.761180 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -52.641 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: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -716.221658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.221658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.805343 (E_RNA) where: Base-Base interactions energy: -519.995 where: short stacking energy: -210.713 Base-Backbone interact. energy: -0.858 local terms energy: -196.952749 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -52.399 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -684.954779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.954779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.171416 (E_RNA) where: Base-Base interactions energy: -487.632 where: short stacking energy: -203.262 Base-Backbone interact. energy: 0.282 local terms energy: -197.821240 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -629.313527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.313527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.574120 (E_RNA) where: Base-Base interactions energy: -450.892 where: short stacking energy: -186.377 Base-Backbone interact. energy: -0.311 local terms energy: -179.370303 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -47.991 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -621.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.544805 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -184.977 Base-Backbone interact. energy: -0.332 local terms energy: -172.555185 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -38.798 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: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -629.346163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.346163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.612509 (E_RNA) where: Base-Base interactions energy: -456.711 where: short stacking energy: -179.795 Base-Backbone interact. energy: 0.583 local terms energy: -177.484385 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -44.871 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -571.577881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859064 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.783 local terms energy: -176.196992 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -33.184 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -602.852483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724415 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -181.615 Base-Backbone interact. energy: -0.324 local terms energy: -171.981815 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -754.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.846686 (E_RNA) where: Base-Base interactions energy: -528.317 where: short stacking energy: -215.847 Base-Backbone interact. energy: -2.019 local terms energy: -224.510314 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -55.111 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -713.654170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.654170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.217224 (E_RNA) where: Base-Base interactions energy: -502.361 where: short stacking energy: -213.184 Base-Backbone interact. energy: 3.623 local terms energy: -215.479405 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -55.010 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -718.745546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.745546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.930853 (E_RNA) where: Base-Base interactions energy: -518.003 where: short stacking energy: -209.141 Base-Backbone interact. energy: -1.549 local terms energy: -200.378488 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -57.505 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -698.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.545813 (E_RNA) where: Base-Base interactions energy: -481.323 where: short stacking energy: -213.475 Base-Backbone interact. energy: -0.160 local terms energy: -217.062705 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -54.426 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -666.951810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.951810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.393514 (E_RNA) where: Base-Base interactions energy: -464.950 where: short stacking energy: -205.847 Base-Backbone interact. energy: -0.496 local terms energy: -201.946937 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -54.655 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -677.312361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.312361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.444995 (E_RNA) where: Base-Base interactions energy: -478.880 where: short stacking energy: -197.291 Base-Backbone interact. energy: -1.754 local terms energy: -196.810546 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -638.568254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.568254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.138686 (E_RNA) where: Base-Base interactions energy: -465.526 where: short stacking energy: -180.063 Base-Backbone interact. energy: -0.683 local terms energy: -172.929709 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.016 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -615.314167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.314167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.212195 (E_RNA) where: Base-Base interactions energy: -447.479 where: short stacking energy: -182.734 Base-Backbone interact. energy: -2.005 local terms energy: -166.728853 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -40.563 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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -589.293755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.345854 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -177.716 Base-Backbone interact. energy: -1.382 local terms energy: -182.769729 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -558.160962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.160962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662559 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -161.535 Base-Backbone interact. energy: -1.144 local terms energy: -166.365360 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -43.781 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -755.849887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.849887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.008944 (E_RNA) where: Base-Base interactions energy: -531.714 where: short stacking energy: -218.275 Base-Backbone interact. energy: 0.885 local terms energy: -225.179977 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -59.902 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -734.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.248990 (E_RNA) where: Base-Base interactions energy: -519.420 where: short stacking energy: -218.009 Base-Backbone interact. energy: -1.234 local terms energy: -214.595271 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -56.199 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -723.057853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.057853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.069571 (E_RNA) where: Base-Base interactions energy: -504.842 where: short stacking energy: -218.468 Base-Backbone interact. energy: -1.761 local terms energy: -218.466193 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -705.560124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.560124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.888654 (E_RNA) where: Base-Base interactions energy: -486.716 where: short stacking energy: -204.807 Base-Backbone interact. energy: -1.335 local terms energy: -218.837737 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -674.419047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.419047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.729697 (E_RNA) where: Base-Base interactions energy: -463.225 where: short stacking energy: -203.543 Base-Backbone interact. energy: -0.226 local terms energy: -211.279090 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -55.544 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -695.493055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.493055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.621281 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -205.215 Base-Backbone interact. energy: -0.308 local terms energy: -214.475446 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -54.211 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -650.224465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.224465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.338265 (E_RNA) where: Base-Base interactions energy: -468.915 where: short stacking energy: -198.620 Base-Backbone interact. energy: -0.997 local terms energy: -181.426524 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -51.796 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: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -606.915167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.915167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.992165 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -180.628 Base-Backbone interact. energy: 0.433 local terms energy: -174.357745 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -582.121769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541177 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -181.922 Base-Backbone interact. energy: 0.022 local terms energy: -165.240715 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -40.848 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: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -547.089833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.089833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632200 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.218 local terms energy: -144.487833 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -754.555689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.555689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.920282 (E_RNA) where: Base-Base interactions energy: -517.306 where: short stacking energy: -237.636 Base-Backbone interact. energy: -1.192 local terms energy: -236.422469 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -64.033 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -758.268925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.268925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.812410 (E_RNA) where: Base-Base interactions energy: -527.512 where: short stacking energy: -226.302 Base-Backbone interact. energy: -1.125 local terms energy: -230.175441 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -64.245 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -735.871945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.871945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.614175 (E_RNA) where: Base-Base interactions energy: -520.708 where: short stacking energy: -204.626 Base-Backbone interact. energy: -0.755 local terms energy: -215.151603 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -53.912 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -715.815625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.815625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.647638 (E_RNA) where: Base-Base interactions energy: -498.846 where: short stacking energy: -220.163 Base-Backbone interact. energy: -0.255 local terms energy: -217.546194 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -680.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.918403 (E_RNA) where: Base-Base interactions energy: -477.758 where: short stacking energy: -213.086 Base-Backbone interact. energy: 0.730 local terms energy: -203.889532 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -61.466 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -667.177497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.177497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.523233 (E_RNA) where: Base-Base interactions energy: -472.188 where: short stacking energy: -208.462 Base-Backbone interact. energy: 0.349 local terms energy: -195.684749 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -54.627 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -652.906365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.906365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.557365 (E_RNA) where: Base-Base interactions energy: -469.101 where: short stacking energy: -197.410 Base-Backbone interact. energy: 1.124 local terms energy: -186.580335 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -48.617 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -610.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.982530 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -174.238 Base-Backbone interact. energy: 0.215 local terms energy: -170.047581 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -44.792 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -606.939934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209037 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -166.626 Base-Backbone interact. energy: -2.296 local terms energy: -176.654033 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -550.708819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587920 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.560 local terms energy: -166.501758 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 3.879 (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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -737.607735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.607735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.068577 (E_RNA) where: Base-Base interactions energy: -513.754 where: short stacking energy: -228.733 Base-Backbone interact. energy: 0.763 local terms energy: -225.077426 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -61.260 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -751.822063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.822063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.438230 (E_RNA) where: Base-Base interactions energy: -533.596 where: short stacking energy: -225.520 Base-Backbone interact. energy: 0.477 local terms energy: -219.318660 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -59.393 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -703.674728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.674728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.077384 (E_RNA) where: Base-Base interactions energy: -495.914 where: short stacking energy: -195.886 Base-Backbone interact. energy: -0.293 local terms energy: -207.869703 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -53.739 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -693.167113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.167113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.613666 (E_RNA) where: Base-Base interactions energy: -466.295 where: short stacking energy: -203.278 Base-Backbone interact. energy: -1.935 local terms energy: -225.383011 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -57.072 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -697.197096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.197096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.306346 (E_RNA) where: Base-Base interactions energy: -489.515 where: short stacking energy: -211.655 Base-Backbone interact. energy: -0.747 local terms energy: -208.044634 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -56.404 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: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -658.299277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.299277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.781657 (E_RNA) where: Base-Base interactions energy: -473.320 where: short stacking energy: -189.080 Base-Backbone interact. energy: 0.521 local terms energy: -188.982628 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -627.923347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.923347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.495754 (E_RNA) where: Base-Base interactions energy: -446.966 where: short stacking energy: -183.105 Base-Backbone interact. energy: -0.562 local terms energy: -180.966907 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -51.778 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -623.831471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.831471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.274783 (E_RNA) where: Base-Base interactions energy: -445.574 where: short stacking energy: -184.602 Base-Backbone interact. energy: -1.371 local terms energy: -177.330523 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.266 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -600.826334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.917346 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -170.520 Base-Backbone interact. energy: -1.428 local terms energy: -184.898302 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -544.911083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759062 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.188 local terms energy: -159.470892 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -765.765120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.765120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.290633 (E_RNA) where: Base-Base interactions energy: -532.806 where: short stacking energy: -238.703 Base-Backbone interact. energy: -2.303 local terms energy: -231.181508 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -64.680 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: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -732.332410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.332410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.003707 (E_RNA) where: Base-Base interactions energy: -513.007 where: short stacking energy: -216.682 Base-Backbone interact. energy: -2.939 local terms energy: -217.057698 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -57.010 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -714.050969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.050969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.303350 (E_RNA) where: Base-Base interactions energy: -506.329 where: short stacking energy: -205.521 Base-Backbone interact. energy: -1.446 local terms energy: -206.527957 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -53.004 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: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -678.262267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.262267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.192048 (E_RNA) where: Base-Base interactions energy: -473.746 where: short stacking energy: -207.054 Base-Backbone interact. energy: -2.118 local terms energy: -203.328025 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -58.311 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -698.706534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.706534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.052849 (E_RNA) where: Base-Base interactions energy: -483.257 where: short stacking energy: -207.007 Base-Backbone interact. energy: -2.147 local terms energy: -213.649483 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -58.854 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -683.632850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.632850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.335926 (E_RNA) where: Base-Base interactions energy: -484.153 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.466 local terms energy: -202.716817 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -607.836946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.415522 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -193.963 Base-Backbone interact. energy: -0.273 local terms energy: -168.413515 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.453 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -625.175957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.175957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.441223 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.537 local terms energy: -185.675648 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -612.219324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.219324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.453156 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -187.182 Base-Backbone interact. energy: -0.653 local terms energy: -174.467218 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -46.263 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -574.501033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168714 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -160.650 Base-Backbone interact. energy: -1.811 local terms energy: -167.926306 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -41.239 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -748.543079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.543079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.798995 (E_RNA) where: Base-Base interactions energy: -515.967 where: short stacking energy: -212.586 Base-Backbone interact. energy: -0.453 local terms energy: -232.379659 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -56.927 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -728.510821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.510821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.028379 (E_RNA) where: Base-Base interactions energy: -515.701 where: short stacking energy: -222.367 Base-Backbone interact. energy: 0.313 local terms energy: -213.640438 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -53.061 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -733.738399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.738399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.863043 (E_RNA) where: Base-Base interactions energy: -524.516 where: short stacking energy: -223.748 Base-Backbone interact. energy: -0.426 local terms energy: -209.920947 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -57.927 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -706.977355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.977355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.246655 (E_RNA) where: Base-Base interactions energy: -491.090 where: short stacking energy: -205.655 Base-Backbone interact. energy: -1.370 local terms energy: -214.786052 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -52.516 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -669.148676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.148676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.302848 (E_RNA) where: Base-Base interactions energy: -471.096 where: short stacking energy: -188.554 Base-Backbone interact. energy: -1.116 local terms energy: -197.091437 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -674.439283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.439283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.660507 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -182.116 Base-Backbone interact. energy: -0.023 local terms energy: -202.906880 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.435 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -640.229917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.229917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.454178 (E_RNA) where: Base-Base interactions energy: -459.918 where: short stacking energy: -197.073 Base-Backbone interact. energy: -0.066 local terms energy: -180.470876 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -46.045 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -604.036428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385217 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -162.950 Base-Backbone interact. energy: -1.879 local terms energy: -175.661727 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -39.361 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -587.993657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265627 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -168.183 Base-Backbone interact. energy: -1.601 local terms energy: -177.545635 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -44.018 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -578.920087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543628 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -178.931 Base-Backbone interact. energy: -1.077 local terms energy: -158.312600 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -41.629 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: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -784.580116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.580116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.655129 (E_RNA) where: Base-Base interactions energy: -562.344 where: short stacking energy: -232.663 Base-Backbone interact. energy: -0.574 local terms energy: -222.737782 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -743.504844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.504844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.796085 (E_RNA) where: Base-Base interactions energy: -515.764 where: short stacking energy: -227.614 Base-Backbone interact. energy: -0.748 local terms energy: -227.283883 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -60.401 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -725.206419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.206419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.609675 (E_RNA) where: Base-Base interactions energy: -505.625 where: short stacking energy: -210.259 Base-Backbone interact. energy: -1.081 local terms energy: -218.904141 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -57.643 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -700.954163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.954163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.164615 (E_RNA) where: Base-Base interactions energy: -496.229 where: short stacking energy: -218.715 Base-Backbone interact. energy: 0.913 local terms energy: -205.849224 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -58.434 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -672.922741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.922741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.374675 (E_RNA) where: Base-Base interactions energy: -473.585 where: short stacking energy: -184.107 Base-Backbone interact. energy: -1.216 local terms energy: -199.573845 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -678.223911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.223911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.492560 (E_RNA) where: Base-Base interactions energy: -478.978 where: short stacking energy: -192.726 Base-Backbone interact. energy: -2.531 local terms energy: -196.983506 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -54.693 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -648.577779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.577779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.996417 (E_RNA) where: Base-Base interactions energy: -476.975 where: short stacking energy: -175.148 Base-Backbone interact. energy: -1.274 local terms energy: -170.747676 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -50.114 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -616.090463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.090463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.375767 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -174.352 Base-Backbone interact. energy: -1.129 local terms energy: -174.711145 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -609.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.351450 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -175.916 Base-Backbone interact. energy: -0.191 local terms energy: -184.528800 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -605.074987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.078079 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.941 local terms energy: -165.623981 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -761.163577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.163577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.739403 (E_RNA) where: Base-Base interactions energy: -534.967 where: short stacking energy: -222.066 Base-Backbone interact. energy: -0.114 local terms energy: -226.658246 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -58.580 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -723.001594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.001594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.731180 (E_RNA) where: Base-Base interactions energy: -524.728 where: short stacking energy: -206.269 Base-Backbone interact. energy: -1.323 local terms energy: -197.680695 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -47.809 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -731.554451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.554451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.060774 (E_RNA) where: Base-Base interactions energy: -513.913 where: short stacking energy: -215.953 Base-Backbone interact. energy: -0.595 local terms energy: -217.553335 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -59.184 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -715.648281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.648281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.731801 (E_RNA) where: Base-Base interactions energy: -504.478 where: short stacking energy: -213.111 Base-Backbone interact. energy: -0.749 local terms energy: -210.504842 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -665.018736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.018736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.932447 (E_RNA) where: Base-Base interactions energy: -464.831 where: short stacking energy: -201.748 Base-Backbone interact. energy: -1.817 local terms energy: -199.283747 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -637.396598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.396598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.787953 (E_RNA) where: Base-Base interactions energy: -448.146 where: short stacking energy: -175.163 Base-Backbone interact. energy: -1.978 local terms energy: -188.663740 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -41.633 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -680.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.410033 (E_RNA) where: Base-Base interactions energy: -496.962 where: short stacking energy: -199.556 Base-Backbone interact. energy: -1.723 local terms energy: -182.725457 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -575.253025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008470 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.820 local terms energy: -170.743829 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -605.140705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.140705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549513 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -180.503 Base-Backbone interact. energy: -1.400 local terms energy: -170.685788 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.581 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -584.420851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915935 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -154.242 Base-Backbone interact. energy: 0.373 local terms energy: -183.328630 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -45.293 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -759.099359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.099359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.553734 (E_RNA) where: Base-Base interactions energy: -532.910 where: short stacking energy: -218.682 Base-Backbone interact. energy: -2.613 local terms energy: -224.030805 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -56.456 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -720.704615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.704615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.387583 (E_RNA) where: Base-Base interactions energy: -510.565 where: short stacking energy: -209.897 Base-Backbone interact. energy: 0.898 local terms energy: -211.720271 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -56.334 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -717.083703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.083703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.579681 (E_RNA) where: Base-Base interactions energy: -490.244 where: short stacking energy: -206.462 Base-Backbone interact. energy: -1.544 local terms energy: -225.791355 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -52.488 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -728.279933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.279933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.554635 (E_RNA) where: Base-Base interactions energy: -507.049 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.622 local terms energy: -220.883379 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -61.071 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: 274 Temperature: 1.100000 Total energy: -676.066414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.066414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.363994 (E_RNA) where: Base-Base interactions energy: -485.683 where: short stacking energy: -215.161 Base-Backbone interact. energy: -0.626 local terms energy: -191.054400 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -55.789 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -667.196735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.196735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.716251 (E_RNA) where: Base-Base interactions energy: -455.585 where: short stacking energy: -192.743 Base-Backbone interact. energy: -1.296 local terms energy: -210.835697 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -57.654 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -644.950663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.950663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.451346 (E_RNA) where: Base-Base interactions energy: -458.149 where: short stacking energy: -205.126 Base-Backbone interact. energy: -1.716 local terms energy: -186.586218 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -654.332183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.332183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.870189 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -196.564 Base-Backbone interact. energy: 1.486 local terms energy: -207.741614 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -55.817 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -591.961417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247764 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.522 local terms energy: -170.905940 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -41.926 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -599.074802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925777 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -180.579 Base-Backbone interact. energy: -1.009 local terms energy: -170.680581 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -748.395009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.395009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.820562 (E_RNA) where: Base-Base interactions energy: -530.986 where: short stacking energy: -233.586 Base-Backbone interact. energy: 0.227 local terms energy: -218.061049 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -59.428 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -726.535062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.535062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.747131 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -215.977 Base-Backbone interact. energy: -2.867 local terms energy: -209.525814 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -59.809 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -725.703191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.703191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.559486 (E_RNA) where: Base-Base interactions energy: -517.005 where: short stacking energy: -211.569 Base-Backbone interact. energy: -0.941 local terms energy: -208.613633 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -53.685 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -719.085411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.085411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.175943 (E_RNA) where: Base-Base interactions energy: -508.438 where: short stacking energy: -219.423 Base-Backbone interact. energy: -1.424 local terms energy: -210.313885 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 1.091 (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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -707.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.262756 (E_RNA) where: Base-Base interactions energy: -497.950 where: short stacking energy: -209.158 Base-Backbone interact. energy: -2.965 local terms energy: -207.347828 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -56.567 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -662.041503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.041503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.179697 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -188.245 Base-Backbone interact. energy: -1.272 local terms energy: -192.194877 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.930 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -653.416249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.416249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.144795 (E_RNA) where: Base-Base interactions energy: -447.569 where: short stacking energy: -186.379 Base-Backbone interact. energy: 0.913 local terms energy: -207.489489 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -58.677 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -646.543022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.543022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.145357 (E_RNA) where: Base-Base interactions energy: -448.179 where: short stacking energy: -186.784 Base-Backbone interact. energy: -0.529 local terms energy: -198.437929 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -52.860 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -625.181618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.181618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.958540 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.671 local terms energy: -183.402588 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -50.134 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -575.471639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868366 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.847 local terms energy: -178.469273 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -40.118 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -763.164715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.164715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.372230 (E_RNA) where: Base-Base interactions energy: -539.585 where: short stacking energy: -218.045 Base-Backbone interact. energy: -0.605 local terms energy: -223.181545 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -51.690 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -736.313694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.313694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.661883 (E_RNA) where: Base-Base interactions energy: -524.452 where: short stacking energy: -227.930 Base-Backbone interact. energy: -2.226 local terms energy: -209.983853 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -57.235 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -725.804729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.804729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.623810 (E_RNA) where: Base-Base interactions energy: -529.658 where: short stacking energy: -215.561 Base-Backbone interact. energy: 1.841 local terms energy: -198.807049 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -54.948 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -699.611449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.611449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.704991 (E_RNA) where: Base-Base interactions energy: -484.131 where: short stacking energy: -210.261 Base-Backbone interact. energy: -1.430 local terms energy: -214.143597 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -701.882376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.882376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.985835 (E_RNA) where: Base-Base interactions energy: -490.768 where: short stacking energy: -211.622 Base-Backbone interact. energy: 0.121 local terms energy: -211.338667 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -53.078 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -676.979959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.979959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.295654 (E_RNA) where: Base-Base interactions energy: -471.087 where: short stacking energy: -204.944 Base-Backbone interact. energy: -2.080 local terms energy: -204.129044 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -631.012521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.012521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.560395 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.293 local terms energy: -189.712301 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -53.421 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -620.657534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.657534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.572103 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -182.479 Base-Backbone interact. energy: -1.809 local terms energy: -190.110606 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -52.568 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -619.815955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.815955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.731456 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -179.747 Base-Backbone interact. energy: -2.056 local terms energy: -177.235465 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.052 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -556.056741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328331 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.027 local terms energy: -160.095495 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 1.272 (S_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: -743.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.205548 (E_RNA) where: Base-Base interactions energy: -516.277 where: short stacking energy: -217.462 Base-Backbone interact. energy: -0.806 local terms energy: -228.122516 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -56.411 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -738.355235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.355235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.999959 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -211.641 Base-Backbone interact. energy: -2.403 local terms energy: -212.353927 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -54.400 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -720.505280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.505280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.871914 (E_RNA) where: Base-Base interactions energy: -503.811 where: short stacking energy: -210.107 Base-Backbone interact. energy: -0.849 local terms energy: -216.211756 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -55.050 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -716.663655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.663655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.146628 (E_RNA) where: Base-Base interactions energy: -495.795 where: short stacking energy: -212.513 Base-Backbone interact. energy: -0.777 local terms energy: -220.575292 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -60.112 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -677.814704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.814704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.956554 (E_RNA) where: Base-Base interactions energy: -480.116 where: short stacking energy: -204.170 Base-Backbone interact. energy: -1.410 local terms energy: -196.430880 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -671.842427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.842427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.511551 (E_RNA) where: Base-Base interactions energy: -475.455 where: short stacking energy: -221.103 Base-Backbone interact. energy: -1.208 local terms energy: -195.848544 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -62.349 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -642.351493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.351493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.829781 (E_RNA) where: Base-Base interactions energy: -449.609 where: short stacking energy: -200.771 Base-Backbone interact. energy: -2.421 local terms energy: -190.799989 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.972 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -614.877289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.877289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.487076 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -165.408 Base-Backbone interact. energy: -2.046 local terms energy: -182.556474 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -605.970980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685421 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.810 local terms energy: -172.598764 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -43.114 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -544.529723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.529723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004234 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.555 local terms energy: -159.842862 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -748.881211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.881211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.125272 (E_RNA) where: Base-Base interactions energy: -533.830 where: short stacking energy: -219.922 Base-Backbone interact. energy: 0.578 local terms energy: -216.873633 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -56.359 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -748.144113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.144113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.280477 (E_RNA) where: Base-Base interactions energy: -512.030 where: short stacking energy: -221.100 Base-Backbone interact. energy: -1.540 local terms energy: -235.710928 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -721.483943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.483943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.724423 (E_RNA) where: Base-Base interactions energy: -506.271 where: short stacking energy: -218.748 Base-Backbone interact. energy: -1.680 local terms energy: -213.773483 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -687.956192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.956192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.988417 (E_RNA) where: Base-Base interactions energy: -490.754 where: short stacking energy: -207.370 Base-Backbone interact. energy: -0.811 local terms energy: -197.423693 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.192 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -689.444870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.444870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.578705 (E_RNA) where: Base-Base interactions energy: -491.084 where: short stacking energy: -204.193 Base-Backbone interact. energy: -1.701 local terms energy: -197.793625 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.027 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -653.733326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.733326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.667785 (E_RNA) where: Base-Base interactions energy: -463.755 where: short stacking energy: -189.648 Base-Backbone interact. energy: 0.371 local terms energy: -192.284724 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -649.779102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.779102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.362009 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -188.336 Base-Backbone interact. energy: -0.430 local terms energy: -197.418437 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -47.913 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -614.111317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.111317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.685289 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.439 local terms energy: -191.261282 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -43.632 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -613.092957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.092957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.550981 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.879 local terms energy: -180.733799 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -52.392 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -563.483634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525908 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -153.073 Base-Backbone interact. energy: -1.529 local terms energy: -166.352768 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -38.756 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -758.794603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.794603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.141102 (E_RNA) where: Base-Base interactions energy: -536.337 where: short stacking energy: -228.618 Base-Backbone interact. energy: -0.367 local terms energy: -223.437040 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -736.640688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.640688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.440916 (E_RNA) where: Base-Base interactions energy: -521.367 where: short stacking energy: -215.627 Base-Backbone interact. energy: -2.837 local terms energy: -214.236592 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -732.181193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.181193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.293914 (E_RNA) where: Base-Base interactions energy: -518.940 where: short stacking energy: -223.404 Base-Backbone interact. energy: -1.079 local terms energy: -212.274395 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -54.001 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -683.282985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.282985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.682907 (E_RNA) where: Base-Base interactions energy: -473.576 where: short stacking energy: -206.942 Base-Backbone interact. energy: -0.764 local terms energy: -210.342743 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -667.588538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.588538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.989115 (E_RNA) where: Base-Base interactions energy: -483.997 where: short stacking energy: -197.891 Base-Backbone interact. energy: -1.006 local terms energy: -182.985510 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -689.035347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.035347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.384369 (E_RNA) where: Base-Base interactions energy: -471.520 where: short stacking energy: -197.294 Base-Backbone interact. energy: -0.990 local terms energy: -216.873753 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -58.044 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -656.538435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.538435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.511309 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -184.850 Base-Backbone interact. energy: -0.817 local terms energy: -203.395374 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -52.085 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -639.266701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.266701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.434387 (E_RNA) where: Base-Base interactions energy: -453.607 where: short stacking energy: -187.621 Base-Backbone interact. energy: -1.736 local terms energy: -184.090729 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -605.631914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.631914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.966617 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -182.701 Base-Backbone interact. energy: -0.847 local terms energy: -166.051321 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -42.385 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -557.817565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458704 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -152.654 Base-Backbone interact. energy: -1.480 local terms energy: -165.880360 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -758.557689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.557689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.163817 (E_RNA) where: Base-Base interactions energy: -540.150 where: short stacking energy: -221.496 Base-Backbone interact. energy: -0.851 local terms energy: -219.163571 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -741.733154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.733154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.913189 (E_RNA) where: Base-Base interactions energy: -525.892 where: short stacking energy: -212.829 Base-Backbone interact. energy: -0.875 local terms energy: -215.146001 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -53.510 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -725.529625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.529625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.641667 (E_RNA) where: Base-Base interactions energy: -506.865 where: short stacking energy: -214.678 Base-Backbone interact. energy: -2.820 local terms energy: -215.956864 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -683.367947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.818966 (E_RNA) where: Base-Base interactions energy: -484.944 where: short stacking energy: -198.379 Base-Backbone interact. energy: -0.824 local terms energy: -198.051458 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -47.603 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -685.201095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.201095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.723086 (E_RNA) where: Base-Base interactions energy: -486.840 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.703 local terms energy: -198.179897 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -56.586 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -668.653669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.653669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.893655 (E_RNA) where: Base-Base interactions energy: -471.184 where: short stacking energy: -201.487 Base-Backbone interact. energy: -0.252 local terms energy: -198.457701 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 1.240 (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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -644.900769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.900769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.572832 (E_RNA) where: Base-Base interactions energy: -461.933 where: short stacking energy: -196.871 Base-Backbone interact. energy: -0.666 local terms energy: -182.973394 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -44.675 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -631.700839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.700839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.473612 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -196.691 Base-Backbone interact. energy: -1.047 local terms energy: -191.599129 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -55.276 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -592.059696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530780 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -175.827 Base-Backbone interact. energy: 0.071 local terms energy: -178.381114 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -35.734 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: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -581.412404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012796 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -162.756 Base-Backbone interact. energy: 0.166 local terms energy: -177.900938 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -755.109770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.109770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.102373 (E_RNA) where: Base-Base interactions energy: -532.475 where: short stacking energy: -217.059 Base-Backbone interact. energy: -1.456 local terms energy: -222.170887 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -59.242 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -750.467885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.467885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.654510 (E_RNA) where: Base-Base interactions energy: -529.380 where: short stacking energy: -220.412 Base-Backbone interact. energy: 3.037 local terms energy: -225.311578 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -59.433 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -712.525061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.525061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.204449 (E_RNA) where: Base-Base interactions energy: -497.182 where: short stacking energy: -208.847 Base-Backbone interact. energy: -1.320 local terms energy: -215.702526 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -702.407573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.407573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.814531 (E_RNA) where: Base-Base interactions energy: -493.371 where: short stacking energy: -213.895 Base-Backbone interact. energy: -0.825 local terms energy: -208.618510 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -59.633 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: 281 Temperature: 1.100000 Total energy: -686.363829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.363829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.613009 (E_RNA) where: Base-Base interactions energy: -491.888 where: short stacking energy: -207.854 Base-Backbone interact. energy: -1.271 local terms energy: -193.454134 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -44.885 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -675.732862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.732862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.154804 (E_RNA) where: Base-Base interactions energy: -477.557 where: short stacking energy: -200.292 Base-Backbone interact. energy: -1.779 local terms energy: -196.819194 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -53.242 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: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -670.828028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.828028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.576739 (E_RNA) where: Base-Base interactions energy: -483.040 where: short stacking energy: -183.213 Base-Backbone interact. energy: -2.251 local terms energy: -186.285057 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -49.558 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -648.503004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.503004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.841200 (E_RNA) where: Base-Base interactions energy: -462.630 where: short stacking energy: -182.394 Base-Backbone interact. energy: -1.366 local terms energy: -184.844391 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -55.231 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -593.282570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867804 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.732 local terms energy: -173.494662 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -36.419 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -568.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.179003 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.697 local terms energy: -156.498394 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.527 (S_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: 282 Temperature: 0.900000 Total energy: -757.108347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.108347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.242370 (E_RNA) where: Base-Base interactions energy: -534.863 where: short stacking energy: -228.780 Base-Backbone interact. energy: -2.561 local terms energy: -220.818114 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -57.727 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -743.656214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.656214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.393311 (E_RNA) where: Base-Base interactions energy: -533.092 where: short stacking energy: -214.175 Base-Backbone interact. energy: -2.877 local terms energy: -209.423846 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -58.210 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: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -728.923490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.923490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.286359 (E_RNA) where: Base-Base interactions energy: -511.636 where: short stacking energy: -214.736 Base-Backbone interact. energy: -0.797 local terms energy: -216.854052 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -54.268 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -699.678676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.678676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.911854 (E_RNA) where: Base-Base interactions energy: -504.461 where: short stacking energy: -200.779 Base-Backbone interact. energy: -2.227 local terms energy: -193.223103 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -55.366 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -674.089857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.089857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.274372 (E_RNA) where: Base-Base interactions energy: -472.186 where: short stacking energy: -192.583 Base-Backbone interact. energy: -0.215 local terms energy: -201.872458 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -660.692988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.692988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.848584 (E_RNA) where: Base-Base interactions energy: -457.989 where: short stacking energy: -192.217 Base-Backbone interact. energy: -1.010 local terms energy: -201.849959 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -53.068 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: 282 Temperature: 1.200000 Total energy: -650.043693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.043693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.496592 (E_RNA) where: Base-Base interactions energy: -456.962 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.846 local terms energy: -192.687740 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -54.968 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -637.022825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.022825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.852953 (E_RNA) where: Base-Base interactions energy: -456.022 where: short stacking energy: -193.126 Base-Backbone interact. energy: 0.669 local terms energy: -184.499970 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -564.462394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490501 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.658 local terms energy: -164.242047 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -34.666 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: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -630.379710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.379710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.893650 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -193.279 Base-Backbone interact. energy: -0.466 local terms energy: -183.541931 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -44.898 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -758.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.997950 (E_RNA) where: Base-Base interactions energy: -528.620 where: short stacking energy: -212.714 Base-Backbone interact. energy: 0.166 local terms energy: -230.544040 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -54.003 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -748.187751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.187751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.578355 (E_RNA) where: Base-Base interactions energy: -519.956 where: short stacking energy: -214.808 Base-Backbone interact. energy: -0.802 local terms energy: -227.820311 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -60.670 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -735.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.880141 (E_RNA) where: Base-Base interactions energy: -523.369 where: short stacking energy: -215.049 Base-Backbone interact. energy: -1.066 local terms energy: -211.445932 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -57.278 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: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -707.883814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.883814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.730316 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -207.229 Base-Backbone interact. energy: 0.334 local terms energy: -205.660110 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -55.919 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -700.970110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.970110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.269860 (E_RNA) where: Base-Base interactions energy: -490.612 where: short stacking energy: -218.301 Base-Backbone interact. energy: -2.886 local terms energy: -207.771489 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -64.168 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -651.022492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.022492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.518206 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -188.451 Base-Backbone interact. energy: -0.108 local terms energy: -203.296122 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -52.747 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -643.076242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.076242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.424757 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -198.829 Base-Backbone interact. energy: 0.694 local terms energy: -199.253499 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -52.785 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -626.624347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.624347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.147105 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -196.662 Base-Backbone interact. energy: -0.951 local terms energy: -181.647313 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -54.296 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -609.143664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552458 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -181.753 Base-Backbone interact. energy: -1.081 local terms energy: -173.622206 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -45.893 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -584.873167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.873167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520624 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -172.390 Base-Backbone interact. energy: 0.152 local terms energy: -152.050186 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -771.611661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.611661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.277723 (E_RNA) where: Base-Base interactions energy: -546.168 where: short stacking energy: -232.698 Base-Backbone interact. energy: 0.813 local terms energy: -226.922764 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -59.841 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -738.967629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.967629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.118262 (E_RNA) where: Base-Base interactions energy: -519.513 where: short stacking energy: -205.032 Base-Backbone interact. energy: -1.904 local terms energy: -218.701740 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -740.137445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.137445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.280338 (E_RNA) where: Base-Base interactions energy: -521.925 where: short stacking energy: -210.197 Base-Backbone interact. energy: -0.024 local terms energy: -218.331579 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -59.113 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -725.468184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.468184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.255020 (E_RNA) where: Base-Base interactions energy: -515.298 where: short stacking energy: -214.049 Base-Backbone interact. energy: -1.703 local terms energy: -209.254162 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -57.187 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -674.782258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.782258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.555832 (E_RNA) where: Base-Base interactions energy: -470.842 where: short stacking energy: -201.164 Base-Backbone interact. energy: -3.418 local terms energy: -204.295242 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -682.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.631858 (E_RNA) where: Base-Base interactions energy: -485.852 where: short stacking energy: -201.327 Base-Backbone interact. energy: -0.466 local terms energy: -198.314041 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -50.371 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -649.840550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.840550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.176840 (E_RNA) where: Base-Base interactions energy: -457.560 where: short stacking energy: -190.756 Base-Backbone interact. energy: -0.075 local terms energy: -193.541914 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -631.505620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.505620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.791720 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -199.359 Base-Backbone interact. energy: -1.612 local terms energy: -185.255903 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -54.096 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -609.436386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222733 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -180.520 Base-Backbone interact. energy: -1.671 local terms energy: -183.312928 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -603.040862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619722 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -172.119 Base-Backbone interact. energy: 5.668 local terms energy: -177.140806 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -39.167 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -783.211846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.211846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.427196 (E_RNA) where: Base-Base interactions energy: -550.568 where: short stacking energy: -234.951 Base-Backbone interact. energy: -0.609 local terms energy: -232.250768 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -63.050 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -757.337658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.337658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.591904 (E_RNA) where: Base-Base interactions energy: -527.578 where: short stacking energy: -219.892 Base-Backbone interact. energy: -0.719 local terms energy: -229.294203 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -60.647 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -713.902724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.902724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.273002 (E_RNA) where: Base-Base interactions energy: -503.367 where: short stacking energy: -208.645 Base-Backbone interact. energy: -0.443 local terms energy: -210.462654 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -57.136 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -719.180514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.180514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.651021 (E_RNA) where: Base-Base interactions energy: -520.053 where: short stacking energy: -220.845 Base-Backbone interact. energy: 0.901 local terms energy: -200.499659 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -699.770221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.770221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.261110 (E_RNA) where: Base-Base interactions energy: -491.132 where: short stacking energy: -207.608 Base-Backbone interact. energy: -1.910 local terms energy: -207.218837 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -53.229 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -672.024642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.024642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.953266 (E_RNA) where: Base-Base interactions energy: -476.736 where: short stacking energy: -192.270 Base-Backbone interact. energy: -1.720 local terms energy: -195.497108 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -640.313349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.313349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.988177 (E_RNA) where: Base-Base interactions energy: -462.199 where: short stacking energy: -188.623 Base-Backbone interact. energy: -1.185 local terms energy: -177.603796 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -44.137 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -628.882682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.882682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.094366 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -187.559 Base-Backbone interact. energy: -1.189 local terms energy: -188.463912 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -609.959838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278571 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -190.521 Base-Backbone interact. energy: 2.964 local terms energy: -176.566913 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -610.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604444 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -182.659 Base-Backbone interact. energy: -1.049 local terms energy: -174.516543 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 1.240 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -774.432944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.432944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.751753 (E_RNA) where: Base-Base interactions energy: -540.556 where: short stacking energy: -228.740 Base-Backbone interact. energy: -1.471 local terms energy: -232.724054 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -64.172 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -754.615459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.615459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.802917 (E_RNA) where: Base-Base interactions energy: -534.350 where: short stacking energy: -230.306 Base-Backbone interact. energy: -1.008 local terms energy: -221.444882 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -722.667570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.667570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.352943 (E_RNA) where: Base-Base interactions energy: -506.482 where: short stacking energy: -201.064 Base-Backbone interact. energy: -1.132 local terms energy: -216.737984 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -724.969747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.969747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.291875 (E_RNA) where: Base-Base interactions energy: -520.966 where: short stacking energy: -211.745 Base-Backbone interact. energy: -0.113 local terms energy: -204.212636 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -58.253 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: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -669.525354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.525354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.405184 (E_RNA) where: Base-Base interactions energy: -477.988 where: short stacking energy: -199.189 Base-Backbone interact. energy: -0.621 local terms energy: -191.796332 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -53.840 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -663.901320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.901320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.252951 (E_RNA) where: Base-Base interactions energy: -460.337 where: short stacking energy: -195.303 Base-Backbone interact. energy: -3.211 local terms energy: -200.705349 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -50.046 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -657.349088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.349088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.467382 (E_RNA) where: Base-Base interactions energy: -467.626 where: short stacking energy: -196.068 Base-Backbone interact. energy: -1.002 local terms energy: -194.839642 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -624.086775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.086775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.617977 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -190.705 Base-Backbone interact. energy: -0.384 local terms energy: -184.264830 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -49.172 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -601.900279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334513 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.677 local terms energy: -172.981706 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -38.681 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -622.371487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.863878 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -187.649 Base-Backbone interact. energy: -0.721 local terms energy: -181.817964 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -47.964 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -772.121720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.121720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.231112 (E_RNA) where: Base-Base interactions energy: -547.272 where: short stacking energy: -232.642 Base-Backbone interact. energy: -1.031 local terms energy: -223.928237 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -760.713991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.713991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.833439 (E_RNA) where: Base-Base interactions energy: -524.691 where: short stacking energy: -218.750 Base-Backbone interact. energy: -0.253 local terms energy: -235.889069 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -62.056 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -721.352002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.352002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.626649 (E_RNA) where: Base-Base interactions energy: -518.116 where: short stacking energy: -205.422 Base-Backbone interact. energy: -0.460 local terms energy: -204.050966 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -57.676 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -696.821023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.821023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.057316 (E_RNA) where: Base-Base interactions energy: -485.644 where: short stacking energy: -210.367 Base-Backbone interact. energy: -0.215 local terms energy: -213.197899 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -667.703374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.251244 (E_RNA) where: Base-Base interactions energy: -465.104 where: short stacking energy: -185.914 Base-Backbone interact. energy: 0.276 local terms energy: -203.423222 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -52.360 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: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -664.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.977103 (E_RNA) where: Base-Base interactions energy: -463.010 where: short stacking energy: -185.572 Base-Backbone interact. energy: -1.277 local terms energy: -201.690142 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -46.529 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: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -638.858537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.858537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.294601 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.635 local terms energy: -191.728253 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -664.830737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.830737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.159123 (E_RNA) where: Base-Base interactions energy: -455.393 where: short stacking energy: -186.221 Base-Backbone interact. energy: 0.665 local terms energy: -211.431220 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -608.213925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182572 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -189.731 Base-Backbone interact. energy: -1.721 local terms energy: -174.662209 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -42.938 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: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -574.339493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467216 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -166.778 Base-Backbone interact. energy: -1.371 local terms energy: -167.707336 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -782.517139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.517139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.836871 (E_RNA) where: Base-Base interactions energy: -554.596 where: short stacking energy: -220.465 Base-Backbone interact. energy: -2.522 local terms energy: -225.719342 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -61.933 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: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -753.626660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.626660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.895930 (E_RNA) where: Base-Base interactions energy: -536.387 where: short stacking energy: -229.913 Base-Backbone interact. energy: 0.982 local terms energy: -218.491548 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -60.138 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -711.887091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.887091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.920233 (E_RNA) where: Base-Base interactions energy: -510.596 where: short stacking energy: -217.697 Base-Backbone interact. energy: -1.625 local terms energy: -199.698507 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -696.820268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.820268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.129981 (E_RNA) where: Base-Base interactions energy: -480.213 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.854 local terms energy: -216.063186 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -60.205 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: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -672.879535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.879535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.822915 (E_RNA) where: Base-Base interactions energy: -493.277 where: short stacking energy: -207.814 Base-Backbone interact. energy: -1.238 local terms energy: -179.307331 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.668 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -641.645386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.645386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.458219 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -186.494 Base-Backbone interact. energy: -1.753 local terms energy: -200.476776 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -680.813406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.213132 (E_RNA) where: Base-Base interactions energy: -476.464 where: short stacking energy: -199.788 Base-Backbone interact. energy: 2.546 local terms energy: -207.294568 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -56.498 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -622.556275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.556275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.499698 (E_RNA) where: Base-Base interactions energy: -461.557 where: short stacking energy: -174.121 Base-Backbone interact. energy: 2.172 local terms energy: -164.114228 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -597.031765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759839 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.221 local terms energy: -170.618640 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -34.086 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -557.399195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842616 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -152.964 Base-Backbone interact. energy: 0.239 local terms energy: -170.910254 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -37.123 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -765.503668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.503668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.557710 (E_RNA) where: Base-Base interactions energy: -546.321 where: short stacking energy: -206.515 Base-Backbone interact. energy: -1.268 local terms energy: -217.969514 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -63.348 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -754.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.988515 (E_RNA) where: Base-Base interactions energy: -535.320 where: short stacking energy: -221.728 Base-Backbone interact. energy: -0.244 local terms energy: -219.424872 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -57.067 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -712.627585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.627585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.911539 (E_RNA) where: Base-Base interactions energy: -477.572 where: short stacking energy: -201.833 Base-Backbone interact. energy: -0.307 local terms energy: -235.032919 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -60.810 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -694.886261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.886261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.532879 (E_RNA) where: Base-Base interactions energy: -499.284 where: short stacking energy: -202.665 Base-Backbone interact. energy: -1.038 local terms energy: -195.210383 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -53.555 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -686.154096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.154096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.767415 (E_RNA) where: Base-Base interactions energy: -482.737 where: short stacking energy: -195.875 Base-Backbone interact. energy: -2.020 local terms energy: -203.010425 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -682.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.973484 (E_RNA) where: Base-Base interactions energy: -480.366 where: short stacking energy: -212.034 Base-Backbone interact. energy: -1.432 local terms energy: -201.174900 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -56.583 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -620.127250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.127250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.306235 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -196.657 Base-Backbone interact. energy: 0.005 local terms energy: -180.354906 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -48.822 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -640.589924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.589924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.688936 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -188.443 Base-Backbone interact. energy: -0.546 local terms energy: -184.126727 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -52.823 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -625.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.723746 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -193.515 Base-Backbone interact. energy: -0.585 local terms energy: -183.805667 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -52.207 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -590.382029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382534 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.557 local terms energy: -164.400150 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -45.724 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -774.456481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.456481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.549445 (E_RNA) where: Base-Base interactions energy: -540.762 where: short stacking energy: -230.799 Base-Backbone interact. energy: -0.705 local terms energy: -235.082455 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -741.547240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.547240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.228879 (E_RNA) where: Base-Base interactions energy: -528.960 where: short stacking energy: -208.591 Base-Backbone interact. energy: -2.653 local terms energy: -210.615638 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -55.371 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -716.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.807978 (E_RNA) where: Base-Base interactions energy: -507.575 where: short stacking energy: -212.526 Base-Backbone interact. energy: 0.482 local terms energy: -209.714813 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -697.897438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.897438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.435293 (E_RNA) where: Base-Base interactions energy: -495.979 where: short stacking energy: -202.520 Base-Backbone interact. energy: -2.106 local terms energy: -200.350188 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -52.583 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -708.361892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.361892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.630910 (E_RNA) where: Base-Base interactions energy: -507.730 where: short stacking energy: -228.516 Base-Backbone interact. energy: 2.328 local terms energy: -204.229410 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -668.399553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.399553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.110502 (E_RNA) where: Base-Base interactions energy: -486.238 where: short stacking energy: -200.311 Base-Backbone interact. energy: -2.353 local terms energy: -181.519086 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -54.898 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -653.947214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.947214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.517073 (E_RNA) where: Base-Base interactions energy: -472.686 where: short stacking energy: -193.283 Base-Backbone interact. energy: 0.087 local terms energy: -181.918075 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.534 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -633.082235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.082235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.266693 (E_RNA) where: Base-Base interactions energy: -460.176 where: short stacking energy: -193.449 Base-Backbone interact. energy: -1.230 local terms energy: -171.860899 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -45.121 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -622.757281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.757281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.445933 (E_RNA) where: Base-Base interactions energy: -454.910 where: short stacking energy: -182.076 Base-Backbone interact. energy: 0.309 local terms energy: -168.845341 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -44.172 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: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -578.704793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462450 (E_RNA) where: Base-Base interactions energy: -405.048 where: short stacking energy: -175.392 Base-Backbone interact. energy: -0.038 local terms energy: -174.375960 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -762.134697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.134697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.287797 (E_RNA) where: Base-Base interactions energy: -537.217 where: short stacking energy: -226.918 Base-Backbone interact. energy: -0.569 local terms energy: -225.502246 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -59.993 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: 291 Temperature: 0.950000 Total energy: -766.111690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.111690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.404919 (E_RNA) where: Base-Base interactions energy: -534.717 where: short stacking energy: -234.005 Base-Backbone interact. energy: -1.993 local terms energy: -229.694575 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -64.110 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -740.604237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.604237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.896676 (E_RNA) where: Base-Base interactions energy: -521.397 where: short stacking energy: -212.980 Base-Backbone interact. energy: -1.317 local terms energy: -218.182799 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.592 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -710.473793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.473793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.283249 (E_RNA) where: Base-Base interactions energy: -507.492 where: short stacking energy: -204.863 Base-Backbone interact. energy: -0.679 local terms energy: -204.112780 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -671.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.224287 (E_RNA) where: Base-Base interactions energy: -474.115 where: short stacking energy: -198.511 Base-Backbone interact. energy: -1.981 local terms energy: -197.128547 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -45.913 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -656.124087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.124087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.180565 (E_RNA) where: Base-Base interactions energy: -465.373 where: short stacking energy: -206.963 Base-Backbone interact. energy: -0.418 local terms energy: -191.389765 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -51.331 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -648.324492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.324492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.714268 (E_RNA) where: Base-Base interactions energy: -458.404 where: short stacking energy: -196.173 Base-Backbone interact. energy: -1.480 local terms energy: -188.829881 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -47.855 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -643.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291765 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -204.089 Base-Backbone interact. energy: -0.274 local terms energy: -201.849822 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -53.520 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -634.562724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.562724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.298720 (E_RNA) where: Base-Base interactions energy: -447.829 where: short stacking energy: -179.167 Base-Backbone interact. energy: 1.673 local terms energy: -189.142691 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -44.074 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -576.703511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.301354 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.422 local terms energy: -162.385637 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -42.104 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -763.606573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.826465 (E_RNA) where: Base-Base interactions energy: -535.074 where: short stacking energy: -221.993 Base-Backbone interact. energy: -0.559 local terms energy: -229.193458 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -62.056 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -762.636689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.636689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.104508 (E_RNA) where: Base-Base interactions energy: -529.498 where: short stacking energy: -222.399 Base-Backbone interact. energy: -0.314 local terms energy: -233.292213 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -62.098 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -736.565482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.059634 (E_RNA) where: Base-Base interactions energy: -518.650 where: short stacking energy: -220.194 Base-Backbone interact. energy: -0.925 local terms energy: -217.484558 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -62.121 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -695.412659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.412659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.325550 (E_RNA) where: Base-Base interactions energy: -474.237 where: short stacking energy: -209.549 Base-Backbone interact. energy: -0.737 local terms energy: -221.351892 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -54.028 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -689.389172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.389172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.481172 (E_RNA) where: Base-Base interactions energy: -482.660 where: short stacking energy: -202.239 Base-Backbone interact. energy: -0.542 local terms energy: -207.279516 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -672.857019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.857019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.166085 (E_RNA) where: Base-Base interactions energy: -473.883 where: short stacking energy: -188.739 Base-Backbone interact. energy: -0.657 local terms energy: -198.626107 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -50.596 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -645.199439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.199439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.203495 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -197.913 Base-Backbone interact. energy: -1.843 local terms energy: -194.953328 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.997 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -651.514162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.514162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.131198 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -192.561 Base-Backbone interact. energy: -0.524 local terms energy: -190.523396 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -590.759130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783535 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -165.182 Base-Backbone interact. energy: -1.513 local terms energy: -174.238554 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -39.848 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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -605.372024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.372024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627456 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -180.414 Base-Backbone interact. energy: -0.353 local terms energy: -161.228138 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -46.445 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -779.709397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.709397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.703023 (E_RNA) where: Base-Base interactions energy: -547.537 where: short stacking energy: -234.935 Base-Backbone interact. energy: -0.957 local terms energy: -232.209097 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -62.379 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -751.754292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.754292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.244438 (E_RNA) where: Base-Base interactions energy: -548.377 where: short stacking energy: -211.866 Base-Backbone interact. energy: -1.781 local terms energy: -202.086338 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -54.310 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: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -737.295642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.295642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.619035 (E_RNA) where: Base-Base interactions energy: -530.741 where: short stacking energy: -210.012 Base-Backbone interact. energy: -1.925 local terms energy: -204.953023 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -56.240 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -710.395556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.395556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.680642 (E_RNA) where: Base-Base interactions energy: -514.662 where: short stacking energy: -221.319 Base-Backbone interact. energy: 0.912 local terms energy: -197.930901 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -683.283148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.283148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.515328 (E_RNA) where: Base-Base interactions energy: -475.653 where: short stacking energy: -193.078 Base-Backbone interact. energy: -0.516 local terms energy: -207.346461 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -661.717773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.717773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.915971 (E_RNA) where: Base-Base interactions energy: -448.255 where: short stacking energy: -182.788 Base-Backbone interact. energy: -2.492 local terms energy: -212.168773 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -60.493 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -617.476295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.476295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.648242 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -175.638 Base-Backbone interact. energy: -1.558 local terms energy: -194.527305 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.543 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -626.430672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.430672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.102405 (E_RNA) where: Base-Base interactions energy: -450.734 where: short stacking energy: -196.569 Base-Backbone interact. energy: -0.778 local terms energy: -175.590005 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.255 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -598.129874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632127 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -187.221 Base-Backbone interact. energy: 2.682 local terms energy: -172.763875 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -564.938978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875802 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.996 local terms energy: -156.234611 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -748.504680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.504680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.986975 (E_RNA) where: Base-Base interactions energy: -536.760 where: short stacking energy: -208.540 Base-Backbone interact. energy: -0.409 local terms energy: -211.818224 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -48.951 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -760.862519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.862519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.850396 (E_RNA) where: Base-Base interactions energy: -531.335 where: short stacking energy: -232.415 Base-Backbone interact. energy: -1.527 local terms energy: -228.988962 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -61.337 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: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -711.532445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.532445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.650433 (E_RNA) where: Base-Base interactions energy: -503.036 where: short stacking energy: -211.647 Base-Backbone interact. energy: -1.118 local terms energy: -207.496332 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -55.107 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -706.989501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.989501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.591003 (E_RNA) where: Base-Base interactions energy: -512.510 where: short stacking energy: -197.688 Base-Backbone interact. energy: -2.367 local terms energy: -192.713603 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -53.082 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -683.169492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.169492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.480867 (E_RNA) where: Base-Base interactions energy: -471.680 where: short stacking energy: -199.165 Base-Backbone interact. energy: -0.645 local terms energy: -211.156412 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -56.710 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -671.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.774487 (E_RNA) where: Base-Base interactions energy: -468.018 where: short stacking energy: -205.378 Base-Backbone interact. energy: 0.597 local terms energy: -204.353978 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -56.955 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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -670.514290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.514290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.919761 (E_RNA) where: Base-Base interactions energy: -473.270 where: short stacking energy: -194.832 Base-Backbone interact. energy: -0.904 local terms energy: -196.745955 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -50.231 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: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -599.685995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754193 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -167.043 Base-Backbone interact. energy: 1.075 local terms energy: -176.035149 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -589.583107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445759 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -163.444 Base-Backbone interact. energy: 9.118 local terms energy: -183.299906 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -40.120 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: 294 Temperature: 1.350000 Total energy: -572.355059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.355059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659413 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -166.422 Base-Backbone interact. energy: 5.842 local terms energy: -175.077060 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 3.304 (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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -754.768013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.768013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.223050 (E_RNA) where: Base-Base interactions energy: -536.704 where: short stacking energy: -218.853 Base-Backbone interact. energy: -0.596 local terms energy: -217.923211 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -50.606 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -748.224085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.224085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.367928 (E_RNA) where: Base-Base interactions energy: -545.779 where: short stacking energy: -230.651 Base-Backbone interact. energy: -1.222 local terms energy: -202.366982 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -61.935 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -736.168542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.168542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.340962 (E_RNA) where: Base-Base interactions energy: -508.009 where: short stacking energy: -227.890 Base-Backbone interact. energy: -1.006 local terms energy: -227.326180 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -693.290734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.081956 (E_RNA) where: Base-Base interactions energy: -497.232 where: short stacking energy: -193.814 Base-Backbone interact. energy: -1.242 local terms energy: -195.608571 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -54.414 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -694.007023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.007023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.323780 (E_RNA) where: Base-Base interactions energy: -476.791 where: short stacking energy: -198.987 Base-Backbone interact. energy: -0.216 local terms energy: -217.316331 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -60.308 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -646.639493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.639493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.045362 (E_RNA) where: Base-Base interactions energy: -460.348 where: short stacking energy: -191.721 Base-Backbone interact. energy: 0.456 local terms energy: -187.152873 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -45.217 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -649.563001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.563001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.796000 (E_RNA) where: Base-Base interactions energy: -464.513 where: short stacking energy: -210.912 Base-Backbone interact. energy: 0.008 local terms energy: -185.291450 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -52.021 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: 295 Temperature: 1.250000 Total energy: -631.343113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.343113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.540755 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -186.927 Base-Backbone interact. energy: -0.208 local terms energy: -184.995288 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -51.434 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -600.464573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356867 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -162.481 Base-Backbone interact. energy: 1.566 local terms energy: -179.439623 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -44.405 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -591.797661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.780667 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -183.350 Base-Backbone interact. energy: 2.172 local terms energy: -163.252370 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -765.186031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.186031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.558681 (E_RNA) where: Base-Base interactions energy: -552.660 where: short stacking energy: -209.417 Base-Backbone interact. energy: -2.872 local terms energy: -210.026830 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -56.754 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: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -764.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.334132 (E_RNA) where: Base-Base interactions energy: -536.901 where: short stacking energy: -223.467 Base-Backbone interact. energy: -0.198 local terms energy: -229.235786 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 1.356 (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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -712.075236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.075236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.382075 (E_RNA) where: Base-Base interactions energy: -502.164 where: short stacking energy: -213.909 Base-Backbone interact. energy: -0.432 local terms energy: -209.786031 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -55.272 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -712.263672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.263672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.669154 (E_RNA) where: Base-Base interactions energy: -518.578 where: short stacking energy: -205.817 Base-Backbone interact. energy: -1.379 local terms energy: -192.712482 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -56.353 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -725.958209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.958209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.492548 (E_RNA) where: Base-Base interactions energy: -500.827 where: short stacking energy: -210.358 Base-Backbone interact. energy: -0.558 local terms energy: -225.108347 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -60.713 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -658.261012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.261012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.099625 (E_RNA) where: Base-Base interactions energy: -459.535 where: short stacking energy: -192.203 Base-Backbone interact. energy: -0.129 local terms energy: -199.435590 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -648.698072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.698072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.074811 (E_RNA) where: Base-Base interactions energy: -467.927 where: short stacking energy: -194.234 Base-Backbone interact. energy: -0.928 local terms energy: -180.219625 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -40.522 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -632.347337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.347337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.603139 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -181.061 Base-Backbone interact. energy: -1.509 local terms energy: -186.085505 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -573.160275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.250753 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.496 local terms energy: -167.412876 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.895 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -580.135171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523672 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -170.234 Base-Backbone interact. energy: 0.135 local terms energy: -170.344613 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -764.503673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.503673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.935405 (E_RNA) where: Base-Base interactions energy: -552.222 where: short stacking energy: -213.399 Base-Backbone interact. energy: -2.472 local terms energy: -210.241173 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -54.763 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -760.511332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.511332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.974078 (E_RNA) where: Base-Base interactions energy: -538.199 where: short stacking energy: -224.568 Base-Backbone interact. energy: -1.723 local terms energy: -222.051753 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -705.763884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.763884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.723220 (E_RNA) where: Base-Base interactions energy: -495.645 where: short stacking energy: -209.589 Base-Backbone interact. energy: -0.262 local terms energy: -210.816385 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -58.314 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -710.469331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.469331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.801229 (E_RNA) where: Base-Base interactions energy: -502.953 where: short stacking energy: -208.567 Base-Backbone interact. energy: -2.805 local terms energy: -205.043308 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -60.091 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -687.830547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.830547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.462580 (E_RNA) where: Base-Base interactions energy: -469.401 where: short stacking energy: -196.308 Base-Backbone interact. energy: -1.163 local terms energy: -217.898491 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -54.590 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -655.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.420425 (E_RNA) where: Base-Base interactions energy: -462.221 where: short stacking energy: -187.223 Base-Backbone interact. energy: -0.630 local terms energy: -193.569842 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -42.936 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -655.524292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.524292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.645905 (E_RNA) where: Base-Base interactions energy: -479.207 where: short stacking energy: -194.174 Base-Backbone interact. energy: 0.889 local terms energy: -182.327892 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 5.122 (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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -664.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.104356 (E_RNA) where: Base-Base interactions energy: -484.203 where: short stacking energy: -195.360 Base-Backbone interact. energy: -0.761 local terms energy: -180.140040 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -571.678539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477740 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.933 local terms energy: -160.638815 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -36.898 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -602.307797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.892267 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.946 local terms energy: -176.052532 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -43.738 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -776.550848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.550848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.779084 (E_RNA) where: Base-Base interactions energy: -561.688 where: short stacking energy: -218.235 Base-Backbone interact. energy: -1.573 local terms energy: -213.518585 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -744.772938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.772938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.314665 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -226.133 Base-Backbone interact. energy: -1.852 local terms energy: -215.480124 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -58.797 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -736.525338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.525338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.713822 (E_RNA) where: Base-Base interactions energy: -503.360 where: short stacking energy: -217.162 Base-Backbone interact. energy: -0.659 local terms energy: -232.694439 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -64.853 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -708.016429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.016429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.396675 (E_RNA) where: Base-Base interactions energy: -488.982 where: short stacking energy: -222.364 Base-Backbone interact. energy: 0.264 local terms energy: -219.678633 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -60.260 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -690.566127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.566127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.940248 (E_RNA) where: Base-Base interactions energy: -484.678 where: short stacking energy: -190.261 Base-Backbone interact. energy: -1.131 local terms energy: -205.131201 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -59.599 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -664.746435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.746435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.046035 (E_RNA) where: Base-Base interactions energy: -467.341 where: short stacking energy: -188.022 Base-Backbone interact. energy: -0.854 local terms energy: -198.850993 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -664.101109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.101109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.538982 (E_RNA) where: Base-Base interactions energy: -450.010 where: short stacking energy: -187.170 Base-Backbone interact. energy: 0.609 local terms energy: -215.137739 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -54.900 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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -626.251062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.251062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.191932 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -174.727 Base-Backbone interact. energy: 1.146 local terms energy: -178.292484 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -44.865 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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -613.815964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301157 (E_RNA) where: Base-Base interactions energy: -450.106 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.619 local terms energy: -163.575852 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -40.288 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -557.461775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120922 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.671 local terms energy: -165.454058 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -36.063 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -773.504903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.504903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.763263 (E_RNA) where: Base-Base interactions energy: -554.527 where: short stacking energy: -219.008 Base-Backbone interact. energy: -2.090 local terms energy: -217.146346 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -56.127 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -723.773474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.773474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.155894 (E_RNA) where: Base-Base interactions energy: -502.461 where: short stacking energy: -205.774 Base-Backbone interact. energy: -1.599 local terms energy: -220.095430 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -55.883 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -732.740856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.740856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.085185 (E_RNA) where: Base-Base interactions energy: -516.175 where: short stacking energy: -215.047 Base-Backbone interact. energy: -2.122 local terms energy: -215.787366 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -58.020 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -682.801723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.801723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289910 (E_RNA) where: Base-Base interactions energy: -478.906 where: short stacking energy: -198.015 Base-Backbone interact. energy: -0.939 local terms energy: -203.445717 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -45.358 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -673.299493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.299493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.040151 (E_RNA) where: Base-Base interactions energy: -483.228 where: short stacking energy: -190.584 Base-Backbone interact. energy: -1.826 local terms energy: -188.986054 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -48.672 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: 299 Temperature: 1.150000 Total energy: -662.064920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.064920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.909887 (E_RNA) where: Base-Base interactions energy: -468.041 where: short stacking energy: -192.559 Base-Backbone interact. energy: -1.096 local terms energy: -193.772045 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -58.327 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: 299 Temperature: 1.200000 Total energy: -659.990236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.990236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.661642 (E_RNA) where: Base-Base interactions energy: -467.223 where: short stacking energy: -183.673 Base-Backbone interact. energy: -1.452 local terms energy: -191.986003 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -51.859 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -609.697576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.697576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.542173 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -178.136 Base-Backbone interact. energy: -1.221 local terms energy: -167.894537 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -42.558 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -617.426946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.426946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.767247 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -187.710 Base-Backbone interact. energy: -0.350 local terms energy: -192.315363 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -618.044375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.044375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.698684 (E_RNA) where: Base-Base interactions energy: -444.382 where: short stacking energy: -175.556 Base-Backbone interact. energy: -1.459 local terms energy: -172.857514 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -779.743010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.743010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.902662 (E_RNA) where: Base-Base interactions energy: -565.379 where: short stacking energy: -231.126 Base-Backbone interact. energy: -1.449 local terms energy: -213.074448 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -54.281 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: 300 Temperature: 0.950000 Total energy: -732.425957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.425957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.757674 (E_RNA) where: Base-Base interactions energy: -526.752 where: short stacking energy: -223.353 Base-Backbone interact. energy: -1.444 local terms energy: -204.562151 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -57.666 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -728.157829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.157829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.379200 (E_RNA) where: Base-Base interactions energy: -524.032 where: short stacking energy: -216.585 Base-Backbone interact. energy: -1.257 local terms energy: -204.090202 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -726.066064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.066064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.258307 (E_RNA) where: Base-Base interactions energy: -527.074 where: short stacking energy: -211.485 Base-Backbone interact. energy: -2.957 local terms energy: -196.226934 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -61.520 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -677.068509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.068509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.203244 (E_RNA) where: Base-Base interactions energy: -479.054 where: short stacking energy: -196.543 Base-Backbone interact. energy: -2.587 local terms energy: -196.561729 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -46.795 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: 300 Temperature: 1.150000 Total energy: -657.733617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.733617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.398566 (E_RNA) where: Base-Base interactions energy: -454.361 where: short stacking energy: -183.101 Base-Backbone interact. energy: -2.151 local terms energy: -202.886974 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -649.755227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.755227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.204329 (E_RNA) where: Base-Base interactions energy: -458.856 where: short stacking energy: -172.353 Base-Backbone interact. energy: -1.561 local terms energy: -189.787238 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -50.372 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -614.436810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.436810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.221760 (E_RNA) where: Base-Base interactions energy: -446.958 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.955 local terms energy: -168.308847 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -41.117 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -589.436641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997086 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -166.914 Base-Backbone interact. energy: -1.202 local terms energy: -161.489048 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -39.763 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -567.222304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454899 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -149.731 Base-Backbone interact. energy: 1.259 local terms energy: -160.042983 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -780.837122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.837122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.007449 (E_RNA) where: Base-Base interactions energy: -568.573 where: short stacking energy: -211.507 Base-Backbone interact. energy: -2.682 local terms energy: -209.752055 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -54.847 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -753.984226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.984226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.709932 (E_RNA) where: Base-Base interactions energy: -525.699 where: short stacking energy: -225.380 Base-Backbone interact. energy: -0.569 local terms energy: -228.442034 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -63.053 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -737.576987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.576987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.954474 (E_RNA) where: Base-Base interactions energy: -517.349 where: short stacking energy: -211.883 Base-Backbone interact. energy: 2.174 local terms energy: -222.779712 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -55.384 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -717.600725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.600725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.262663 (E_RNA) where: Base-Base interactions energy: -506.816 where: short stacking energy: -218.772 Base-Backbone interact. energy: 0.582 local terms energy: -212.029088 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -56.579 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -703.298035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.298035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.339001 (E_RNA) where: Base-Base interactions energy: -501.442 where: short stacking energy: -201.706 Base-Backbone interact. energy: -3.816 local terms energy: -198.081846 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -666.133891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.133891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.273421 (E_RNA) where: Base-Base interactions energy: -471.757 where: short stacking energy: -192.619 Base-Backbone interact. energy: -0.335 local terms energy: -194.181015 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -671.823150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.823150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.353180 (E_RNA) where: Base-Base interactions energy: -485.657 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.689 local terms energy: -187.008073 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -603.780972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221391 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -179.995 Base-Backbone interact. energy: -0.373 local terms energy: -180.190062 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -44.541 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -600.537350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735840 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -160.298 Base-Backbone interact. energy: -1.201 local terms energy: -180.624564 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.515 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -596.177751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396093 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -182.956 Base-Backbone interact. energy: -2.018 local terms energy: -167.705436 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -768.359716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.359716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.095676 (E_RNA) where: Base-Base interactions energy: -539.705 where: short stacking energy: -223.851 Base-Backbone interact. energy: -2.929 local terms energy: -226.461929 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -64.890 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -769.614860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.614860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.938859 (E_RNA) where: Base-Base interactions energy: -544.169 where: short stacking energy: -217.309 Base-Backbone interact. energy: -0.655 local terms energy: -225.115280 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -58.918 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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -728.610543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.610543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.982612 (E_RNA) where: Base-Base interactions energy: -518.929 where: short stacking energy: -215.498 Base-Backbone interact. energy: -0.131 local terms energy: -209.922945 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -60.471 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -713.098463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.098463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.262954 (E_RNA) where: Base-Base interactions energy: -502.367 where: short stacking energy: -214.398 Base-Backbone interact. energy: 0.769 local terms energy: -211.665701 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -60.031 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: 302 Temperature: 1.100000 Total energy: -685.772272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.772272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.374445 (E_RNA) where: Base-Base interactions energy: -474.159 where: short stacking energy: -194.479 Base-Backbone interact. energy: -1.554 local terms energy: -210.661395 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -50.268 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -700.959960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.959960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.195299 (E_RNA) where: Base-Base interactions energy: -477.493 where: short stacking energy: -208.047 Base-Backbone interact. energy: -1.250 local terms energy: -222.451940 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -674.141244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.141244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.887683 (E_RNA) where: Base-Base interactions energy: -486.012 where: short stacking energy: -209.812 Base-Backbone interact. energy: -0.187 local terms energy: -189.688922 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -586.492829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511476 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -177.441 Base-Backbone interact. energy: -0.899 local terms energy: -165.629599 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -586.572753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930588 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.450 local terms energy: -157.323495 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -43.760 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -563.747486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587006 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.509 local terms energy: -168.989354 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -37.122 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -760.284435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.284435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.381296 (E_RNA) where: Base-Base interactions energy: -546.658 where: short stacking energy: -227.588 Base-Backbone interact. energy: -1.509 local terms energy: -212.214102 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -64.571 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -757.160882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.160882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.475125 (E_RNA) where: Base-Base interactions energy: -546.010 where: short stacking energy: -222.754 Base-Backbone interact. energy: 3.108 local terms energy: -214.572313 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -57.092 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -737.334287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.003345 (E_RNA) where: Base-Base interactions energy: -536.703 where: short stacking energy: -228.601 Base-Backbone interact. energy: 1.596 local terms energy: -203.896213 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -699.423312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.423312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.922652 (E_RNA) where: Base-Base interactions energy: -483.687 where: short stacking energy: -209.227 Base-Backbone interact. energy: -0.622 local terms energy: -215.613861 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -57.445 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: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -689.291297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.291297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.498577 (E_RNA) where: Base-Base interactions energy: -480.959 where: short stacking energy: -189.278 Base-Backbone interact. energy: -3.471 local terms energy: -205.067748 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -675.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.382583 (E_RNA) where: Base-Base interactions energy: -489.083 where: short stacking energy: -197.923 Base-Backbone interact. energy: -1.372 local terms energy: -185.927282 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -48.514 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -650.020465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.020465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.247431 (E_RNA) where: Base-Base interactions energy: -460.714 where: short stacking energy: -188.577 Base-Backbone interact. energy: 0.300 local terms energy: -190.833698 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -619.945569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.945569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.265480 (E_RNA) where: Base-Base interactions energy: -452.867 where: short stacking energy: -180.445 Base-Backbone interact. energy: -1.328 local terms energy: -166.070310 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -602.715359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104176 (E_RNA) where: Base-Base interactions energy: -447.688 where: short stacking energy: -175.200 Base-Backbone interact. energy: -1.191 local terms energy: -154.224646 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -587.459138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747810 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.506 local terms energy: -166.132355 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -41.573 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -778.430983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.430983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.766047 (E_RNA) where: Base-Base interactions energy: -552.195 where: short stacking energy: -239.999 Base-Backbone interact. energy: -0.404 local terms energy: -226.166224 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -60.202 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -754.229189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.229189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.189913 (E_RNA) where: Base-Base interactions energy: -522.170 where: short stacking energy: -225.470 Base-Backbone interact. energy: -1.970 local terms energy: -231.050494 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -66.580 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -749.585853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.585853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.788354 (E_RNA) where: Base-Base interactions energy: -524.488 where: short stacking energy: -227.495 Base-Backbone interact. energy: -0.235 local terms energy: -225.065813 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -60.256 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: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -699.824945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.824945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.162930 (E_RNA) where: Base-Base interactions energy: -494.249 where: short stacking energy: -215.947 Base-Backbone interact. energy: -1.182 local terms energy: -204.731763 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -54.482 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: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -688.596706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.596706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.925117 (E_RNA) where: Base-Base interactions energy: -494.027 where: short stacking energy: -198.708 Base-Backbone interact. energy: -0.553 local terms energy: -194.345167 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -54.705 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -657.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.812534 (E_RNA) where: Base-Base interactions energy: -463.272 where: short stacking energy: -183.475 Base-Backbone interact. energy: -0.016 local terms energy: -194.524431 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -645.948670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.948670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.553521 (E_RNA) where: Base-Base interactions energy: -463.504 where: short stacking energy: -188.038 Base-Backbone interact. energy: -0.124 local terms energy: -182.925224 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.553 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -584.317745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.727219 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.315 local terms energy: -157.028504 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -39.571 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -604.100479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518078 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -173.275 Base-Backbone interact. energy: -1.032 local terms energy: -173.789801 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -579.422900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358770 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.940 local terms energy: -172.462353 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -43.356 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -777.094598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.094598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.443177 (E_RNA) where: Base-Base interactions energy: -554.690 where: short stacking energy: -229.888 Base-Backbone interact. energy: -1.258 local terms energy: -221.495134 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -56.632 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -742.222760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.222760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.757624 (E_RNA) where: Base-Base interactions energy: -516.230 where: short stacking energy: -228.528 Base-Backbone interact. energy: -2.176 local terms energy: -225.352062 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -60.239 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -747.354419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.354419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.353128 (E_RNA) where: Base-Base interactions energy: -516.434 where: short stacking energy: -219.956 Base-Backbone interact. energy: 0.125 local terms energy: -232.044717 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -60.411 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -700.842252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.842252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.409276 (E_RNA) where: Base-Base interactions energy: -480.598 where: short stacking energy: -210.049 Base-Backbone interact. energy: -1.391 local terms energy: -219.419994 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -58.701 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: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -657.338136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.338136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.756205 (E_RNA) where: Base-Base interactions energy: -477.512 where: short stacking energy: -194.719 Base-Backbone interact. energy: -1.293 local terms energy: -178.951510 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -42.173 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -666.209441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.209441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.931407 (E_RNA) where: Base-Base interactions energy: -470.736 where: short stacking energy: -197.669 Base-Backbone interact. energy: -1.575 local terms energy: -194.620706 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -48.361 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: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -654.847620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.847620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.532162 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -189.776 Base-Backbone interact. energy: -2.648 local terms energy: -207.563900 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -57.892 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -619.013082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.013082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.513113 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -183.715 Base-Backbone interact. energy: -1.190 local terms energy: -175.828981 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -49.407 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -594.226073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664852 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.394 local terms energy: -179.093287 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -47.296 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: 305 Temperature: 1.350000 Total energy: -570.178359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895381 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -170.985 Base-Backbone interact. energy: 0.120 local terms energy: -162.639412 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -35.102 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -761.337347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.337347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.383868 (E_RNA) where: Base-Base interactions energy: -521.688 where: short stacking energy: -222.121 Base-Backbone interact. energy: -0.035 local terms energy: -240.660788 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -60.315 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -768.678537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.678537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.981527 (E_RNA) where: Base-Base interactions energy: -556.520 where: short stacking energy: -226.206 Base-Backbone interact. energy: -2.528 local terms energy: -209.933092 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -58.376 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -748.079496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.079496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.589435 (E_RNA) where: Base-Base interactions energy: -524.442 where: short stacking energy: -220.527 Base-Backbone interact. energy: -2.829 local terms energy: -222.318435 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -57.990 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -716.773884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.773884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.292156 (E_RNA) where: Base-Base interactions energy: -501.403 where: short stacking energy: -214.927 Base-Backbone interact. energy: -0.143 local terms energy: -215.745739 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -58.642 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -685.843455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.319747 (E_RNA) where: Base-Base interactions energy: -481.323 where: short stacking energy: -190.231 Base-Backbone interact. energy: -1.103 local terms energy: -203.893345 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -640.742351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.742351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.172664 (E_RNA) where: Base-Base interactions energy: -466.491 where: short stacking energy: -183.534 Base-Backbone interact. energy: 1.460 local terms energy: -176.141794 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -44.279 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -647.143783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.143783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.448416 (E_RNA) where: Base-Base interactions energy: -476.279 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.581 local terms energy: -174.587780 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 4.305 (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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -609.217347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.217347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.953265 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.117 local terms energy: -175.703803 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -595.912419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.912419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267467 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -176.879 Base-Backbone interact. energy: 0.958 local terms energy: -169.850517 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -562.129618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.634231 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.542 local terms energy: -155.343629 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -34.670 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: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -762.349629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.349629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.079530 (E_RNA) where: Base-Base interactions energy: -530.100 where: short stacking energy: -226.847 Base-Backbone interact. energy: -0.927 local terms energy: -232.052949 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -68.492 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -760.024926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.024926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.602161 (E_RNA) where: Base-Base interactions energy: -529.233 where: short stacking energy: -214.580 Base-Backbone interact. energy: -0.889 local terms energy: -230.479505 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -63.408 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -729.357374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.357374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.336244 (E_RNA) where: Base-Base interactions energy: -521.327 where: short stacking energy: -209.448 Base-Backbone interact. energy: -1.199 local terms energy: -207.810207 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -56.208 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -685.249491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.249491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.731238 (E_RNA) where: Base-Base interactions energy: -487.861 where: short stacking energy: -191.608 Base-Backbone interact. energy: 2.073 local terms energy: -199.943976 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -50.995 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -700.662047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.662047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.724018 (E_RNA) where: Base-Base interactions energy: -481.898 where: short stacking energy: -207.718 Base-Backbone interact. energy: -0.507 local terms energy: -222.318888 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -673.456636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.456636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.473590 (E_RNA) where: Base-Base interactions energy: -472.362 where: short stacking energy: -185.628 Base-Backbone interact. energy: -0.913 local terms energy: -201.198464 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -54.878 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -622.716221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.716221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.848311 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.746 local terms energy: -181.650281 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -599.129858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941446 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.250 local terms energy: -174.614890 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -602.275928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.275928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694024 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.497 local terms energy: -182.821398 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -579.550780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955715 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -170.750 Base-Backbone interact. energy: -1.563 local terms energy: -170.375491 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -758.598427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.598427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.492252 (E_RNA) where: Base-Base interactions energy: -527.463 where: short stacking energy: -215.405 Base-Backbone interact. energy: -1.669 local terms energy: -230.360726 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -59.233 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -768.769430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.769430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.359414 (E_RNA) where: Base-Base interactions energy: -547.814 where: short stacking energy: -223.271 Base-Backbone interact. energy: 0.396 local terms energy: -221.941456 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -62.274 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -718.306389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.306389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.197484 (E_RNA) where: Base-Base interactions energy: -501.277 where: short stacking energy: -204.546 Base-Backbone interact. energy: -1.848 local terms energy: -216.072370 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -57.891 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: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -712.711596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.711596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.895950 (E_RNA) where: Base-Base interactions energy: -495.478 where: short stacking energy: -200.686 Base-Backbone interact. energy: -0.850 local terms energy: -217.567384 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -56.675 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -691.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.515855 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -200.102 Base-Backbone interact. energy: 0.314 local terms energy: -215.679183 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -57.254 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -669.227918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.227918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.197131 (E_RNA) where: Base-Base interactions energy: -471.116 where: short stacking energy: -193.956 Base-Backbone interact. energy: -1.016 local terms energy: -198.065391 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -57.840 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: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -608.028837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181875 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.780 local terms energy: -186.461454 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -49.624 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -645.418836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.418836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.393822 (E_RNA) where: Base-Base interactions energy: -456.165 where: short stacking energy: -181.983 Base-Backbone interact. energy: -0.703 local terms energy: -191.525705 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -581.474203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794872 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.119 local terms energy: -172.341648 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 3.321 (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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -589.717300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539370 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -166.354 Base-Backbone interact. energy: -2.745 local terms energy: -180.813963 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -772.345213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.345213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.560906 (E_RNA) where: Base-Base interactions energy: -547.580 where: short stacking energy: -235.263 Base-Backbone interact. energy: -0.097 local terms energy: -225.884534 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -768.882573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.882573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.147317 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -226.559 Base-Backbone interact. energy: -0.218 local terms energy: -236.012328 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -64.496 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -727.852421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.852421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.219469 (E_RNA) where: Base-Base interactions energy: -520.867 where: short stacking energy: -233.778 Base-Backbone interact. energy: -1.501 local terms energy: -205.852204 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -62.054 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: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -715.309486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.309486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.739949 (E_RNA) where: Base-Base interactions energy: -498.168 where: short stacking energy: -215.993 Base-Backbone interact. energy: -0.711 local terms energy: -217.861215 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -688.440554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.440554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.836031 (E_RNA) where: Base-Base interactions energy: -484.851 where: short stacking energy: -195.287 Base-Backbone interact. energy: -1.645 local terms energy: -202.339483 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -52.472 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: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -686.826321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.826321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.280721 (E_RNA) where: Base-Base interactions energy: -491.304 where: short stacking energy: -215.690 Base-Backbone interact. energy: -1.578 local terms energy: -194.398687 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -60.426 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -619.438546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.438546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.564259 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -194.138 Base-Backbone interact. energy: -0.218 local terms energy: -180.631859 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -636.152242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.152242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.729019 (E_RNA) where: Base-Base interactions energy: -454.909 where: short stacking energy: -184.667 Base-Backbone interact. energy: 7.020 local terms energy: -188.840655 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -583.167751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.167751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728728 (E_RNA) where: Base-Base interactions energy: -402.730 where: short stacking energy: -140.683 Base-Backbone interact. energy: -1.012 local terms energy: -179.987367 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -35.119 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -586.808978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149123 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -181.015 Base-Backbone interact. energy: -1.325 local terms energy: -175.235199 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -776.919432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.919432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.076476 (E_RNA) where: Base-Base interactions energy: -543.001 where: short stacking energy: -224.421 Base-Backbone interact. energy: -2.377 local terms energy: -231.698459 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -64.768 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -770.121629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.121629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.067399 (E_RNA) where: Base-Base interactions energy: -539.309 where: short stacking energy: -228.503 Base-Backbone interact. energy: -0.912 local terms energy: -230.846225 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -63.049 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -727.137742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.137742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.301616 (E_RNA) where: Base-Base interactions energy: -507.769 where: short stacking energy: -223.848 Base-Backbone interact. energy: -0.262 local terms energy: -223.269867 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -720.405532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.405532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.691237 (E_RNA) where: Base-Base interactions energy: -506.055 where: short stacking energy: -225.340 Base-Backbone interact. energy: -0.135 local terms energy: -215.501902 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -690.593690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.593690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.113823 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -196.938 Base-Backbone interact. energy: 1.385 local terms energy: -202.684636 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -51.701 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -645.347978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.347978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.837645 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -181.140 Base-Backbone interact. energy: -0.916 local terms energy: -193.463481 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -49.379 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -621.615561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.615561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.164404 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -195.021 Base-Backbone interact. energy: -1.466 local terms energy: -182.256328 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -632.708708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.181547 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -187.947 Base-Backbone interact. energy: -1.051 local terms energy: -190.337635 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -634.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.700889 (E_RNA) where: Base-Base interactions energy: -448.684 where: short stacking energy: -179.145 Base-Backbone interact. energy: 2.048 local terms energy: -188.064882 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -40.299 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -577.997154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956959 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -174.991 Base-Backbone interact. energy: -1.690 local terms energy: -159.728527 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -44.110 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -763.801830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.801830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.230214 (E_RNA) where: Base-Base interactions energy: -538.548 where: short stacking energy: -237.293 Base-Backbone interact. energy: -2.428 local terms energy: -223.254353 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -64.308 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -729.995156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.995156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.035423 (E_RNA) where: Base-Base interactions energy: -505.966 where: short stacking energy: -226.026 Base-Backbone interact. energy: -0.119 local terms energy: -224.950281 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -59.328 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -743.215590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.215590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.035951 (E_RNA) where: Base-Base interactions energy: -512.379 where: short stacking energy: -227.054 Base-Backbone interact. energy: -1.245 local terms energy: -230.411667 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -61.885 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -709.243330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.243330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.089517 (E_RNA) where: Base-Base interactions energy: -491.262 where: short stacking energy: -207.705 Base-Backbone interact. energy: -0.697 local terms energy: -219.131175 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -691.332519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.332519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.774234 (E_RNA) where: Base-Base interactions energy: -485.305 where: short stacking energy: -203.647 Base-Backbone interact. energy: 1.162 local terms energy: -208.631459 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 1.442 (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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -653.479556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.479556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.387360 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -193.422 Base-Backbone interact. energy: -0.782 local terms energy: -199.976986 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -630.229746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.229746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.310629 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -180.534 Base-Backbone interact. energy: 0.449 local terms energy: -186.685532 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -39.975 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -612.757598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.757598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.205836 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -180.678 Base-Backbone interact. energy: -1.412 local terms energy: -161.206171 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 1.448 (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: 311 Temperature: 1.300000 Total energy: -601.651098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893964 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.680 local terms energy: -185.815668 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -563.754176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873203 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.376 local terms energy: -164.373978 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -44.687 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -767.687579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.687579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.467578 (E_RNA) where: Base-Base interactions energy: -533.944 where: short stacking energy: -223.095 Base-Backbone interact. energy: -0.915 local terms energy: -233.608485 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. 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: -745.570686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.570686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.956605 (E_RNA) where: Base-Base interactions energy: -509.422 where: short stacking energy: -227.778 Base-Backbone interact. energy: -1.909 local terms energy: -234.625538 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -65.172 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -717.905695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.905695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.356763 (E_RNA) where: Base-Base interactions energy: -495.333 where: short stacking energy: -222.326 Base-Backbone interact. energy: -1.346 local terms energy: -221.677707 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -58.147 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -712.458180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.458180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.560135 (E_RNA) where: Base-Base interactions energy: -502.496 where: short stacking energy: -219.747 Base-Backbone interact. energy: -0.659 local terms energy: -210.405533 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -669.264745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.264745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.764400 (E_RNA) where: Base-Base interactions energy: -461.055 where: short stacking energy: -206.610 Base-Backbone interact. energy: -0.936 local terms energy: -207.773114 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -61.409 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -688.276537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.276537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.329683 (E_RNA) where: Base-Base interactions energy: -471.109 where: short stacking energy: -195.455 Base-Backbone interact. energy: -1.508 local terms energy: -217.712289 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -644.105464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.105464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.279421 (E_RNA) where: Base-Base interactions energy: -454.550 where: short stacking energy: -192.079 Base-Backbone interact. energy: -0.148 local terms energy: -190.581120 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -50.028 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -608.371005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220636 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -174.456 Base-Backbone interact. energy: 3.064 local terms energy: -177.751244 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -49.122 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -607.656383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.951512 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.374 local terms energy: -170.433579 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -41.160 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -552.244653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.244653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.175782 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -159.965 Base-Backbone interact. energy: -1.228 local terms energy: -145.621188 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -773.511148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.511148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.578985 (E_RNA) where: Base-Base interactions energy: -539.448 where: short stacking energy: -225.045 Base-Backbone interact. energy: -1.166 local terms energy: -232.965794 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -744.194241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.194241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.673916 (E_RNA) where: Base-Base interactions energy: -528.735 where: short stacking energy: -239.489 Base-Backbone interact. energy: -1.661 local terms energy: -214.278272 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -62.006 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: 313 Temperature: 1.000000 Total energy: -719.951592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.951592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.391065 (E_RNA) where: Base-Base interactions energy: -506.278 where: short stacking energy: -217.452 Base-Backbone interact. energy: -0.156 local terms energy: -213.956788 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -54.065 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -729.507955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.507955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.495434 (E_RNA) where: Base-Base interactions energy: -506.783 where: short stacking energy: -225.577 Base-Backbone interact. energy: -1.966 local terms energy: -222.746431 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -673.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.032441 (E_RNA) where: Base-Base interactions energy: -470.693 where: short stacking energy: -198.316 Base-Backbone interact. energy: -1.256 local terms energy: -203.083020 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -55.321 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -677.236163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.236163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.783255 (E_RNA) where: Base-Base interactions energy: -476.095 where: short stacking energy: -200.611 Base-Backbone interact. energy: -0.670 local terms energy: -201.018428 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -54.114 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -657.151955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.151955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.385036 (E_RNA) where: Base-Base interactions energy: -473.395 where: short stacking energy: -189.640 Base-Backbone interact. energy: -3.730 local terms energy: -181.260149 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -645.372136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.372136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.205696 (E_RNA) where: Base-Base interactions energy: -452.405 where: short stacking energy: -191.631 Base-Backbone interact. energy: -2.198 local terms energy: -191.602507 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -54.707 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -620.950672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.950672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.427635 (E_RNA) where: Base-Base interactions energy: -455.456 where: short stacking energy: -188.447 Base-Backbone interact. energy: -0.317 local terms energy: -165.654580 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.761 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -566.248304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839096 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.595 local terms energy: -171.094751 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -766.808662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.808662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.016263 (E_RNA) where: Base-Base interactions energy: -541.057 where: short stacking energy: -227.285 Base-Backbone interact. energy: -0.890 local terms energy: -225.068633 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -60.813 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -750.965261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.965261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.331908 (E_RNA) where: Base-Base interactions energy: -530.725 where: short stacking energy: -230.008 Base-Backbone interact. energy: -2.861 local terms energy: -217.746270 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -60.825 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -736.945120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.945120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.762555 (E_RNA) where: Base-Base interactions energy: -520.095 where: short stacking energy: -224.821 Base-Backbone interact. energy: -1.033 local terms energy: -216.634674 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -695.247986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.247986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.491663 (E_RNA) where: Base-Base interactions energy: -485.525 where: short stacking energy: -203.721 Base-Backbone interact. energy: -2.009 local terms energy: -207.957619 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -683.639500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.639500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.475304 (E_RNA) where: Base-Base interactions energy: -486.054 where: short stacking energy: -200.842 Base-Backbone interact. energy: 0.917 local terms energy: -199.337694 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -53.329 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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -655.761823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.761823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.909753 (E_RNA) where: Base-Base interactions energy: -477.185 where: short stacking energy: -196.230 Base-Backbone interact. energy: 2.120 local terms energy: -181.844871 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -52.210 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -642.521395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.521395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.570312 (E_RNA) where: Base-Base interactions energy: -448.030 where: short stacking energy: -185.906 Base-Backbone interact. energy: -2.152 local terms energy: -194.388148 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -626.345338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.345338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.858794 (E_RNA) where: Base-Base interactions energy: -442.442 where: short stacking energy: -184.260 Base-Backbone interact. energy: -0.466 local terms energy: -183.950635 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -48.341 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -614.418548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.418548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.130046 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -177.044 Base-Backbone interact. energy: -2.748 local terms energy: -172.990762 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -45.481 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -545.804849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.308982 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.533 local terms energy: -162.100772 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -777.237901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.237901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.547518 (E_RNA) where: Base-Base interactions energy: -562.416 where: short stacking energy: -219.183 Base-Backbone interact. energy: -0.218 local terms energy: -214.912786 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -56.689 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: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -735.163432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.163432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.279911 (E_RNA) where: Base-Base interactions energy: -513.133 where: short stacking energy: -216.482 Base-Backbone interact. energy: -2.821 local terms energy: -219.325264 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -57.108 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: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -741.372172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.372172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.955809 (E_RNA) where: Base-Base interactions energy: -517.133 where: short stacking energy: -231.657 Base-Backbone interact. energy: -0.280 local terms energy: -225.543164 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -64.330 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -699.353049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.353049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.433871 (E_RNA) where: Base-Base interactions energy: -501.281 where: short stacking energy: -198.537 Base-Backbone interact. energy: -2.070 local terms energy: -196.083415 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -676.596177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.596177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.133971 (E_RNA) where: Base-Base interactions energy: -473.823 where: short stacking energy: -193.117 Base-Backbone interact. energy: -3.140 local terms energy: -200.171017 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -53.302 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -672.535397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.535397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.229323 (E_RNA) where: Base-Base interactions energy: -468.731 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.643 local terms energy: -203.854691 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -53.854 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -636.026864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.026864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.307949 (E_RNA) where: Base-Base interactions energy: -456.272 where: short stacking energy: -183.812 Base-Backbone interact. energy: -0.637 local terms energy: -179.398918 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -629.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.262677 (E_RNA) where: Base-Base interactions energy: -456.761 where: short stacking energy: -194.747 Base-Backbone interact. energy: 1.623 local terms energy: -175.125292 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -41.802 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: 315 Temperature: 1.300000 Total energy: -601.044910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297496 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.269 local terms energy: -182.815926 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -44.753 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -533.841070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397617 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.985 local terms energy: -150.723719 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -791.191182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.191182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.238957 (E_RNA) where: Base-Base interactions energy: -559.307 where: short stacking energy: -224.843 Base-Backbone interact. energy: -0.474 local terms energy: -231.458045 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -60.469 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -734.020699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.020699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.494392 (E_RNA) where: Base-Base interactions energy: -534.558 where: short stacking energy: -220.532 Base-Backbone interact. energy: -1.297 local terms energy: -198.639262 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -54.695 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: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -742.104166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.104166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.642828 (E_RNA) where: Base-Base interactions energy: -509.019 where: short stacking energy: -232.252 Base-Backbone interact. energy: -0.778 local terms energy: -233.845509 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -64.143 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -691.964999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.964999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.025017 (E_RNA) where: Base-Base interactions energy: -495.081 where: short stacking energy: -207.878 Base-Backbone interact. energy: -0.914 local terms energy: -196.029249 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -690.401318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.401318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.202408 (E_RNA) where: Base-Base interactions energy: -499.823 where: short stacking energy: -198.709 Base-Backbone interact. energy: 2.213 local terms energy: -193.592835 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -667.505955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.505955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.825014 (E_RNA) where: Base-Base interactions energy: -470.949 where: short stacking energy: -193.280 Base-Backbone interact. energy: -0.173 local terms energy: -196.702121 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -56.011 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -651.797517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.797517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.063432 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -189.745 Base-Backbone interact. energy: -1.400 local terms energy: -198.610292 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -625.415029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.415029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.190869 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -188.387 Base-Backbone interact. energy: -1.600 local terms energy: -177.882565 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -49.703 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -609.419469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563910 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -178.167 Base-Backbone interact. energy: -1.463 local terms energy: -162.033558 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -35.350 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -571.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080768 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.775 local terms energy: -159.560848 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 3.927 (S_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: 317 Temperature: 0.900000 Total energy: -779.312260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.312260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.501421 (E_RNA) where: Base-Base interactions energy: -548.362 where: short stacking energy: -219.812 Base-Backbone interact. energy: -1.902 local terms energy: -229.237172 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -55.960 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -753.630153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.630153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.788835 (E_RNA) where: Base-Base interactions energy: -531.004 where: short stacking energy: -236.055 Base-Backbone interact. energy: -0.108 local terms energy: -222.676174 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -67.917 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -727.051706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.051706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.531168 (E_RNA) where: Base-Base interactions energy: -526.867 where: short stacking energy: -234.529 Base-Backbone interact. energy: -1.207 local terms energy: -199.456620 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -56.100 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -727.529017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.295159 (E_RNA) where: Base-Base interactions energy: -517.005 where: short stacking energy: -226.036 Base-Backbone interact. energy: -1.018 local terms energy: -210.271989 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -60.914 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: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -664.138693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.138693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.509556 (E_RNA) where: Base-Base interactions energy: -467.209 where: short stacking energy: -196.225 Base-Backbone interact. energy: 0.543 local terms energy: -197.843013 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -53.038 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -671.701145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.701145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.424359 (E_RNA) where: Base-Base interactions energy: -475.703 where: short stacking energy: -196.313 Base-Backbone interact. energy: -1.442 local terms energy: -195.279806 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -54.333 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: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -642.924838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.924838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.582002 (E_RNA) where: Base-Base interactions energy: -462.670 where: short stacking energy: -184.680 Base-Backbone interact. energy: 0.135 local terms energy: -181.047205 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -52.059 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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -614.041837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.446611 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -172.084 Base-Backbone interact. energy: -2.219 local terms energy: -173.555476 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -39.595 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -593.965445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.965445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169675 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -166.307 Base-Backbone interact. energy: -1.294 local terms energy: -163.706970 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -540.144201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245888 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.393 local terms energy: -165.057247 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -756.680108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.680108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.049856 (E_RNA) where: Base-Base interactions energy: -523.031 where: short stacking energy: -232.363 Base-Backbone interact. energy: -1.033 local terms energy: -232.985851 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -63.681 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: 318 Temperature: 0.950000 Total energy: -762.438813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.438813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.669195 (E_RNA) where: Base-Base interactions energy: -536.072 where: short stacking energy: -221.751 Base-Backbone interact. energy: -1.706 local terms energy: -224.891184 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -734.401015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.401015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.637401 (E_RNA) where: Base-Base interactions energy: -521.683 where: short stacking energy: -208.345 Base-Backbone interact. energy: -1.053 local terms energy: -211.901900 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -51.852 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -692.733639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.733639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.419525 (E_RNA) where: Base-Base interactions energy: -495.631 where: short stacking energy: -207.701 Base-Backbone interact. energy: -0.582 local terms energy: -197.206600 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -52.943 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -684.807229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.807229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.843935 (E_RNA) where: Base-Base interactions energy: -482.174 where: short stacking energy: -209.625 Base-Backbone interact. energy: -2.320 local terms energy: -200.350007 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -660.261939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.261939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.800056 (E_RNA) where: Base-Base interactions energy: -473.390 where: short stacking energy: -193.382 Base-Backbone interact. energy: -1.287 local terms energy: -186.122862 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -49.299 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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -648.504149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.504149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.948938 (E_RNA) where: Base-Base interactions energy: -454.827 where: short stacking energy: -197.199 Base-Backbone interact. energy: -0.534 local terms energy: -193.587117 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -56.889 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -634.000182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.000182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.815769 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -199.456 Base-Backbone interact. energy: -0.832 local terms energy: -181.814769 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.245 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -566.686351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154187 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.318 local terms energy: -173.754996 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -32.790 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -583.190968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591887 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.130 local terms energy: -167.657231 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -43.528 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -757.206612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.206612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.544064 (E_RNA) where: Base-Base interactions energy: -542.111 where: short stacking energy: -232.771 Base-Backbone interact. energy: 0.769 local terms energy: -216.202082 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -65.078 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -767.489647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.489647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.650087 (E_RNA) where: Base-Base interactions energy: -561.430 where: short stacking energy: -217.323 Base-Backbone interact. energy: 0.143 local terms energy: -206.362818 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -57.400 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -718.173518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.173518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.278053 (E_RNA) where: Base-Base interactions energy: -500.694 where: short stacking energy: -212.992 Base-Backbone interact. energy: -1.570 local terms energy: -217.014537 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -703.394403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.394403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.180171 (E_RNA) where: Base-Base interactions energy: -494.732 where: short stacking energy: -206.569 Base-Backbone interact. energy: -1.636 local terms energy: -207.812066 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -53.099 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -673.104890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.104890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.064307 (E_RNA) where: Base-Base interactions energy: -474.290 where: short stacking energy: -204.719 Base-Backbone interact. energy: -1.098 local terms energy: -198.675910 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -674.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.747985 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -204.688 Base-Backbone interact. energy: -0.201 local terms energy: -207.150712 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -58.104 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -627.069578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.069578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.079875 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -193.484 Base-Backbone interact. energy: 1.200 local terms energy: -185.169260 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -54.362 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: 319 Temperature: 1.250000 Total energy: -609.757049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.757049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495247 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -189.364 Base-Backbone interact. energy: -0.626 local terms energy: -171.399058 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -54.039 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -551.952880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319520 (E_RNA) where: Base-Base interactions energy: -394.755 where: short stacking energy: -151.493 Base-Backbone interact. energy: 1.490 local terms energy: -160.053939 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -570.535694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279673 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -162.513 Base-Backbone interact. energy: 2.877 local terms energy: -155.315458 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -768.884624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.202217 (E_RNA) where: Base-Base interactions energy: -530.148 where: short stacking energy: -233.203 Base-Backbone interact. energy: 0.662 local terms energy: -239.716576 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -65.516 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -747.965432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.965432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.067316 (E_RNA) where: Base-Base interactions energy: -531.310 where: short stacking energy: -220.448 Base-Backbone interact. energy: -0.985 local terms energy: -215.772614 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -729.563384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.563384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.141548 (E_RNA) where: Base-Base interactions energy: -518.708 where: short stacking energy: -215.731 Base-Backbone interact. energy: -2.020 local terms energy: -209.413049 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -723.806123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.806123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.769753 (E_RNA) where: Base-Base interactions energy: -504.910 where: short stacking energy: -212.670 Base-Backbone interact. energy: -2.700 local terms energy: -217.160640 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -55.260 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -672.766403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.766403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.812802 (E_RNA) where: Base-Base interactions energy: -483.020 where: short stacking energy: -208.818 Base-Backbone interact. energy: -0.742 local terms energy: -191.050930 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -646.977196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.977196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.317816 (E_RNA) where: Base-Base interactions energy: -460.920 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.758 local terms energy: -185.640736 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -641.254660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.254660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.539901 (E_RNA) where: Base-Base interactions energy: -455.025 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.647 local terms energy: -185.867843 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -50.883 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: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -614.120647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.120647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.484528 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -180.453 Base-Backbone interact. energy: -1.127 local terms energy: -181.804129 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.507 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -566.889813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202698 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -165.186 Base-Backbone interact. energy: -3.267 local terms energy: -178.265304 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -550.409773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.409773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392217 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -153.275 Base-Backbone interact. energy: 0.037 local terms energy: -163.427425 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -767.094541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.094541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.310863 (E_RNA) where: Base-Base interactions energy: -533.238 where: short stacking energy: -236.573 Base-Backbone interact. energy: -2.252 local terms energy: -231.820627 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -62.792 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -741.071668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.071668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.530543 (E_RNA) where: Base-Base interactions energy: -516.957 where: short stacking energy: -208.043 Base-Backbone interact. energy: -1.169 local terms energy: -223.403918 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -61.542 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -739.365449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.365449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.736816 (E_RNA) where: Base-Base interactions energy: -528.365 where: short stacking energy: -214.999 Base-Backbone interact. energy: -1.322 local terms energy: -210.049071 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -54.624 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -717.516810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.516810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.096102 (E_RNA) where: Base-Base interactions energy: -512.329 where: short stacking energy: -217.897 Base-Backbone interact. energy: -0.762 local terms energy: -206.005831 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -685.539298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.539298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.915024 (E_RNA) where: Base-Base interactions energy: -494.827 where: short stacking energy: -208.656 Base-Backbone interact. energy: -0.552 local terms energy: -191.536586 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 1.376 (S_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: 321 Temperature: 1.150000 Total energy: -654.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.147708 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -194.646 Base-Backbone interact. energy: 0.986 local terms energy: -198.683382 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -51.969 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -639.588082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.588082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.059466 (E_RNA) where: Base-Base interactions energy: -450.127 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.524 local terms energy: -189.409138 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -47.981 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: 321 Temperature: 1.250000 Total energy: -619.924521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.924521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.651714 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -177.023 Base-Backbone interact. energy: -1.767 local terms energy: -188.244778 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -38.850 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -592.288592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088026 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -175.603 Base-Backbone interact. energy: -1.413 local terms energy: -181.093650 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -39.303 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -550.489161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851930 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -150.067 Base-Backbone interact. energy: 0.753 local terms energy: -164.223199 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -766.696216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.696216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.865584 (E_RNA) where: Base-Base interactions energy: -533.107 where: short stacking energy: -235.869 Base-Backbone interact. energy: -0.705 local terms energy: -233.053857 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -64.155 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -745.545770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.545770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.640536 (E_RNA) where: Base-Base interactions energy: -510.772 where: short stacking energy: -215.525 Base-Backbone interact. energy: -1.778 local terms energy: -233.090649 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -61.509 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -729.545218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.545218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.724040 (E_RNA) where: Base-Base interactions energy: -521.324 where: short stacking energy: -217.016 Base-Backbone interact. energy: 0.387 local terms energy: -208.787245 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -62.038 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -717.534236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.534236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.744879 (E_RNA) where: Base-Base interactions energy: -514.662 where: short stacking energy: -213.234 Base-Backbone interact. energy: -3.855 local terms energy: -199.227202 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -56.957 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -672.210946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.210946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.311857 (E_RNA) where: Base-Base interactions energy: -479.934 where: short stacking energy: -208.387 Base-Backbone interact. energy: -1.208 local terms energy: -191.170546 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.596 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -666.676683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.676683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.719510 (E_RNA) where: Base-Base interactions energy: -489.303 where: short stacking energy: -201.200 Base-Backbone interact. energy: -0.965 local terms energy: -178.451784 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -629.578184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.578184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.529832 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -182.729 Base-Backbone interact. energy: -1.264 local terms energy: -183.830802 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.045 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: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -646.753811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.753811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.281856 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -203.112 Base-Backbone interact. energy: -1.896 local terms energy: -198.560472 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -564.928826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.397393 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -160.229 Base-Backbone interact. energy: 0.047 local terms energy: -149.898222 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -32.503 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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -560.089651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.089651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823438 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.748 local terms energy: -175.020116 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -38.104 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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -752.482320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.482320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.918818 (E_RNA) where: Base-Base interactions energy: -539.125 where: short stacking energy: -226.739 Base-Backbone interact. energy: -1.491 local terms energy: -212.302872 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -59.661 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -749.012067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.572275 (E_RNA) where: Base-Base interactions energy: -538.133 where: short stacking energy: -224.806 Base-Backbone interact. energy: -1.785 local terms energy: -209.653809 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -60.790 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -715.865543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.865543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.583224 (E_RNA) where: Base-Base interactions energy: -503.358 where: short stacking energy: -198.613 Base-Backbone interact. energy: -3.238 local terms energy: -209.986913 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -56.079 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -689.401020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.401020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.283069 (E_RNA) where: Base-Base interactions energy: -484.070 where: short stacking energy: -212.669 Base-Backbone interact. energy: -2.244 local terms energy: -203.969136 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -702.440296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.440296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.763870 (E_RNA) where: Base-Base interactions energy: -498.603 where: short stacking energy: -203.780 Base-Backbone interact. energy: -0.656 local terms energy: -203.505388 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -668.383533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.383533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.789753 (E_RNA) where: Base-Base interactions energy: -484.316 where: short stacking energy: -195.406 Base-Backbone interact. energy: -0.284 local terms energy: -184.190061 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -45.586 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -649.208291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.208291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.138295 (E_RNA) where: Base-Base interactions energy: -462.660 where: short stacking energy: -192.296 Base-Backbone interact. energy: -0.796 local terms energy: -186.681559 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -613.475261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.475261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.567458 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -167.342 Base-Backbone interact. energy: -1.141 local terms energy: -178.346282 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -38.866 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -570.650470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956294 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -151.437 Base-Backbone interact. energy: -1.523 local terms energy: -164.022025 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -32.917 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -544.633601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.191102 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -148.297 Base-Backbone interact. energy: 2.601 local terms energy: -164.935506 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -23.548 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -780.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.167102 (E_RNA) where: Base-Base interactions energy: -556.034 where: short stacking energy: -234.404 Base-Backbone interact. energy: -0.869 local terms energy: -223.263688 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -746.052653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.052653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.440594 (E_RNA) where: Base-Base interactions energy: -515.680 where: short stacking energy: -212.948 Base-Backbone interact. energy: -3.909 local terms energy: -226.852469 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -61.928 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -729.323638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.323638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.721249 (E_RNA) where: Base-Base interactions energy: -510.119 where: short stacking energy: -213.474 Base-Backbone interact. energy: -2.029 local terms energy: -217.573335 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -56.321 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: 324 Temperature: 1.050000 Total energy: -700.292443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.292443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.456995 (E_RNA) where: Base-Base interactions energy: -493.251 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.445 local terms energy: -206.761306 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -58.749 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -667.338574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.338574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.585274 (E_RNA) where: Base-Base interactions energy: -464.486 where: short stacking energy: -199.437 Base-Backbone interact. energy: -0.766 local terms energy: -202.333149 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -52.366 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: 324 Temperature: 1.150000 Total energy: -665.666479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.666479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.511050 (E_RNA) where: Base-Base interactions energy: -461.068 where: short stacking energy: -202.657 Base-Backbone interact. energy: -0.232 local terms energy: -205.211319 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -56.127 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: 324 Temperature: 1.200000 Total energy: -656.662590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.662590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.116666 (E_RNA) where: Base-Base interactions energy: -466.695 where: short stacking energy: -202.021 Base-Backbone interact. energy: -2.099 local terms energy: -188.323035 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -54.556 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -603.220252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623432 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -170.396 Base-Backbone interact. energy: -1.216 local terms energy: -175.291070 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -41.642 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -608.690263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.690263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302288 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -181.592 Base-Backbone interact. energy: -0.773 local terms energy: -164.690303 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -44.067 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: 324 Temperature: 1.350000 Total energy: -565.539648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.539648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828643 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -156.963 Base-Backbone interact. energy: -1.759 local terms energy: -153.856459 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -766.516145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.995147 (E_RNA) where: Base-Base interactions energy: -530.480 where: short stacking energy: -222.123 Base-Backbone interact. energy: -0.604 local terms energy: -235.911072 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -60.661 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -718.961461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.961461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.633228 (E_RNA) where: Base-Base interactions energy: -505.064 where: short stacking energy: -211.600 Base-Backbone interact. energy: -1.890 local terms energy: -212.678807 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -59.074 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -721.315188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.315188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.668523 (E_RNA) where: Base-Base interactions energy: -513.030 where: short stacking energy: -208.337 Base-Backbone interact. energy: 1.465 local terms energy: -210.103824 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -59.130 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -690.969853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.969853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349711 (E_RNA) where: Base-Base interactions energy: -488.885 where: short stacking energy: -212.225 Base-Backbone interact. energy: -0.487 local terms energy: -201.977237 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -52.415 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -682.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.492214 (E_RNA) where: Base-Base interactions energy: -490.238 where: short stacking energy: -205.183 Base-Backbone interact. energy: -0.476 local terms energy: -191.778436 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -671.532332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.532332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.888084 (E_RNA) where: Base-Base interactions energy: -465.748 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.344 local terms energy: -206.795299 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 1.356 (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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -650.186278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.186278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.951674 (E_RNA) where: Base-Base interactions energy: -462.062 where: short stacking energy: -195.818 Base-Backbone interact. energy: -1.583 local terms energy: -187.307367 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -55.215 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -591.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793033 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -157.102 Base-Backbone interact. energy: 0.077 local terms energy: -167.167897 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -606.042074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.042074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461432 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -184.136 Base-Backbone interact. energy: -1.718 local terms energy: -167.124981 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -40.520 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -584.886240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784514 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -174.718 Base-Backbone interact. energy: 0.037 local terms energy: -160.516276 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -41.305 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -769.314315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.314315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.709579 (E_RNA) where: Base-Base interactions energy: -550.544 where: short stacking energy: -226.900 Base-Backbone interact. energy: -1.812 local terms energy: -217.353982 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -60.204 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -726.584306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.584306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.022579 (E_RNA) where: Base-Base interactions energy: -503.820 where: short stacking energy: -216.068 Base-Backbone interact. energy: -0.723 local terms energy: -222.479151 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -58.413 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -690.504734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.504734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.016606 (E_RNA) where: Base-Base interactions energy: -486.951 where: short stacking energy: -197.455 Base-Backbone interact. energy: -1.420 local terms energy: -202.645637 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -51.700 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -714.479772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.479772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.698505 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -216.074 Base-Backbone interact. energy: -1.317 local terms energy: -207.294532 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -666.849599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.297095 (E_RNA) where: Base-Base interactions energy: -466.503 where: short stacking energy: -191.493 Base-Backbone interact. energy: -0.522 local terms energy: -200.271508 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -673.007891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.007891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.401768 (E_RNA) where: Base-Base interactions energy: -479.963 where: short stacking energy: -201.529 Base-Backbone interact. energy: -0.591 local terms energy: -195.847754 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -50.744 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -636.172331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.172331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.639359 (E_RNA) where: Base-Base interactions energy: -450.297 where: short stacking energy: -205.302 Base-Backbone interact. energy: -1.354 local terms energy: -184.988364 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -49.311 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -615.922431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.922431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.092750 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.228 local terms energy: -183.584428 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -622.809899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.809899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.927170 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.856 local terms energy: -177.933941 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -572.586555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.586555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237780 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -169.551 Base-Backbone interact. energy: -1.544 local terms energy: -146.536055 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.867 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -771.851835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.851835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.049184 (E_RNA) where: Base-Base interactions energy: -547.074 where: short stacking energy: -223.588 Base-Backbone interact. energy: -0.941 local terms energy: -224.034196 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -62.528 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -710.428024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.428024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.760008 (E_RNA) where: Base-Base interactions energy: -498.030 where: short stacking energy: -217.652 Base-Backbone interact. energy: -0.974 local terms energy: -211.755406 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -55.872 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -713.450401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.450401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.569036 (E_RNA) where: Base-Base interactions energy: -499.679 where: short stacking energy: -212.347 Base-Backbone interact. energy: -2.196 local terms energy: -211.693983 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -710.353057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.353057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.484509 (E_RNA) where: Base-Base interactions energy: -496.070 where: short stacking energy: -215.221 Base-Backbone interact. energy: -1.749 local terms energy: -212.665297 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -692.910817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.910817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.132619 (E_RNA) where: Base-Base interactions energy: -479.667 where: short stacking energy: -190.102 Base-Backbone interact. energy: -2.740 local terms energy: -211.725654 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -643.398052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.398052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.252671 (E_RNA) where: Base-Base interactions energy: -453.859 where: short stacking energy: -184.555 Base-Backbone interact. energy: 0.697 local terms energy: -191.090360 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -43.915 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -658.627693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.627693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.237175 (E_RNA) where: Base-Base interactions energy: -472.393 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.376 local terms energy: -186.468038 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -47.483 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: 327 Temperature: 1.250000 Total energy: -604.934582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.934582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.003634 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.931 local terms energy: -175.325486 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -44.185 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -598.778962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753590 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -188.881 Base-Backbone interact. energy: -0.410 local terms energy: -169.699055 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -46.204 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -570.445270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849605 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -153.716 Base-Backbone interact. energy: -1.769 local terms energy: -163.075721 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -37.937 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -765.333148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.333148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.675975 (E_RNA) where: Base-Base interactions energy: -543.142 where: short stacking energy: -228.690 Base-Backbone interact. energy: -0.719 local terms energy: -221.814933 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -59.676 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -728.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.370586 (E_RNA) where: Base-Base interactions energy: -517.714 where: short stacking energy: -214.841 Base-Backbone interact. energy: -2.141 local terms energy: -208.516037 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -54.528 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -733.740704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.740704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.099255 (E_RNA) where: Base-Base interactions energy: -515.269 where: short stacking energy: -222.533 Base-Backbone interact. energy: -3.235 local terms energy: -215.594819 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -61.272 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -695.165632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.165632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.395258 (E_RNA) where: Base-Base interactions energy: -485.931 where: short stacking energy: -202.447 Base-Backbone interact. energy: -1.399 local terms energy: -208.065744 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -679.868079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.868079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.328753 (E_RNA) where: Base-Base interactions energy: -502.532 where: short stacking energy: -202.848 Base-Backbone interact. energy: -0.722 local terms energy: -177.074672 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -42.425 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -666.207897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.207897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.604747 (E_RNA) where: Base-Base interactions energy: -472.517 where: short stacking energy: -213.918 Base-Backbone interact. energy: -0.298 local terms energy: -193.790389 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -621.954767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.448048 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -189.207 Base-Backbone interact. energy: -0.167 local terms energy: -185.047475 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.199 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -628.368047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.368047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.247851 (E_RNA) where: Base-Base interactions energy: -445.989 where: short stacking energy: -185.572 Base-Backbone interact. energy: -0.489 local terms energy: -182.770034 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.410 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -588.170218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352177 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.621 local terms energy: -170.461195 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 1.182 (S_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: 328 Temperature: 1.350000 Total energy: -560.075176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.784630 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -176.289 Base-Backbone interact. energy: 1.168 local terms energy: -170.057140 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -757.056956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.056956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.132028 (E_RNA) where: Base-Base interactions energy: -531.381 where: short stacking energy: -217.524 Base-Backbone interact. energy: -1.111 local terms energy: -224.640164 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -738.288177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.288177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.784558 (E_RNA) where: Base-Base interactions energy: -537.251 where: short stacking energy: -222.520 Base-Backbone interact. energy: -0.922 local terms energy: -200.611439 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -56.092 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -726.702712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.702712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.066271 (E_RNA) where: Base-Base interactions energy: -506.449 where: short stacking energy: -217.652 Base-Backbone interact. energy: -1.120 local terms energy: -219.497308 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -56.911 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -692.246299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.246299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.691221 (E_RNA) where: Base-Base interactions energy: -494.219 where: short stacking energy: -204.533 Base-Backbone interact. energy: -3.085 local terms energy: -195.386835 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -695.942054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.942054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.269121 (E_RNA) where: Base-Base interactions energy: -501.335 where: short stacking energy: -202.263 Base-Backbone interact. energy: -1.163 local terms energy: -193.770862 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -55.205 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -665.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.068546 (E_RNA) where: Base-Base interactions energy: -469.016 where: short stacking energy: -201.147 Base-Backbone interact. energy: -0.845 local terms energy: -196.207253 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -51.283 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -611.048721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.048721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.086108 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.963 local terms energy: -184.796082 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -37.024 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: 329 Temperature: 1.250000 Total energy: -633.377466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.377466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.359927 (E_RNA) where: Base-Base interactions energy: -448.183 where: short stacking energy: -177.322 Base-Backbone interact. energy: -1.132 local terms energy: -185.044999 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -44.732 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -571.838462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371860 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.793 local terms energy: -170.087781 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.533 (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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -592.775522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139106 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -174.350 Base-Backbone interact. energy: -1.326 local terms energy: -175.557177 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -43.940 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -780.068394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.068394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.164000 (E_RNA) where: Base-Base interactions energy: -555.408 where: short stacking energy: -240.980 Base-Backbone interact. energy: -1.268 local terms energy: -223.487147 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -62.186 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -744.517406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.929958 (E_RNA) where: Base-Base interactions energy: -533.195 where: short stacking energy: -219.560 Base-Backbone interact. energy: -1.896 local terms energy: -209.838957 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -718.359030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.359030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.456324 (E_RNA) where: Base-Base interactions energy: -508.956 where: short stacking energy: -204.616 Base-Backbone interact. energy: -1.601 local terms energy: -207.899142 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -714.271131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.271131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.342217 (E_RNA) where: Base-Base interactions energy: -498.245 where: short stacking energy: -203.956 Base-Backbone interact. energy: -0.201 local terms energy: -215.896494 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -694.534089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.534089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.873090 (E_RNA) where: Base-Base interactions energy: -498.966 where: short stacking energy: -200.425 Base-Backbone interact. energy: -3.173 local terms energy: -192.734339 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -51.551 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -674.362935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.362935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.578919 (E_RNA) where: Base-Base interactions energy: -485.214 where: short stacking energy: -198.412 Base-Backbone interact. energy: 0.070 local terms energy: -189.434518 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.477 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -650.832658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.832658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.551202 (E_RNA) where: Base-Base interactions energy: -454.047 where: short stacking energy: -180.426 Base-Backbone interact. energy: -1.363 local terms energy: -196.141932 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -599.332172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518210 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -182.709 Base-Backbone interact. energy: 1.327 local terms energy: -164.695222 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -42.249 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -583.621245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541446 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -152.651 Base-Backbone interact. energy: -1.804 local terms energy: -172.775163 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -41.565 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: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -564.457074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210760 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.485 local terms energy: -160.435317 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -762.400441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.400441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.624982 (E_RNA) where: Base-Base interactions energy: -541.133 where: short stacking energy: -230.606 Base-Backbone interact. energy: 2.868 local terms energy: -224.359168 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -60.644 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: 331 Temperature: 0.950000 Total energy: -739.686843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.686843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.397178 (E_RNA) where: Base-Base interactions energy: -518.906 where: short stacking energy: -213.109 Base-Backbone interact. energy: -0.592 local terms energy: -220.899373 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -55.581 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -718.291739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.291739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.535490 (E_RNA) where: Base-Base interactions energy: -500.569 where: short stacking energy: -223.610 Base-Backbone interact. energy: -1.177 local terms energy: -216.789629 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -62.197 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -705.101709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.101709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.578617 (E_RNA) where: Base-Base interactions energy: -499.747 where: short stacking energy: -208.795 Base-Backbone interact. energy: -1.326 local terms energy: -204.506225 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -51.246 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -661.564733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.564733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.952515 (E_RNA) where: Base-Base interactions energy: -460.884 where: short stacking energy: -192.299 Base-Backbone interact. energy: -0.350 local terms energy: -200.718817 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -55.498 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -651.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.073690 (E_RNA) where: Base-Base interactions energy: -458.533 where: short stacking energy: -184.271 Base-Backbone interact. energy: 0.612 local terms energy: -194.152887 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.817 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -656.712806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.712806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.183898 (E_RNA) where: Base-Base interactions energy: -461.762 where: short stacking energy: -178.890 Base-Backbone interact. energy: -0.580 local terms energy: -194.841579 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -47.996 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -622.836529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.836529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.025048 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.046 local terms energy: -192.367300 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.389 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -589.632847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224944 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.124 local terms energy: -176.524528 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 3.592 (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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -591.823620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944133 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.545 local terms energy: -172.888175 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -747.992048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.992048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.398167 (E_RNA) where: Base-Base interactions energy: -521.045 where: short stacking energy: -212.650 Base-Backbone interact. energy: 0.163 local terms energy: -227.515652 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -60.152 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: 332 Temperature: 0.950000 Total energy: -766.615041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.615041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.821722 (E_RNA) where: Base-Base interactions energy: -550.955 where: short stacking energy: -234.787 Base-Backbone interact. energy: 0.121 local terms energy: -215.987913 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -703.876750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.876750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.212117 (E_RNA) where: Base-Base interactions energy: -495.312 where: short stacking energy: -222.236 Base-Backbone interact. energy: -1.706 local terms energy: -207.193922 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -57.538 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -716.435763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.435763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.814792 (E_RNA) where: Base-Base interactions energy: -498.750 where: short stacking energy: -226.846 Base-Backbone interact. energy: -0.305 local terms energy: -217.760164 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -60.409 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -685.230378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.230378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.929358 (E_RNA) where: Base-Base interactions energy: -495.061 where: short stacking energy: -204.747 Base-Backbone interact. energy: -1.393 local terms energy: -189.475347 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -55.329 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -642.911753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.911753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.375914 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -194.520 Base-Backbone interact. energy: -1.495 local terms energy: -189.983746 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -45.093 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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -689.972954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.972954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.431257 (E_RNA) where: Base-Base interactions energy: -487.551 where: short stacking energy: -219.872 Base-Backbone interact. energy: -1.784 local terms energy: -201.096381 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -59.784 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -626.474479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.474479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.995047 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -186.806 Base-Backbone interact. energy: -1.677 local terms energy: -181.271893 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -48.704 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -589.453383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384945 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.662 local terms energy: -177.459846 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.403 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -556.453907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151759 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -150.055 Base-Backbone interact. energy: 1.650 local terms energy: -157.054673 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -769.694078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.694078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.396365 (E_RNA) where: Base-Base interactions energy: -544.850 where: short stacking energy: -224.649 Base-Backbone interact. energy: -0.623 local terms energy: -224.923298 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -60.913 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -762.615035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.615035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.222114 (E_RNA) where: Base-Base interactions energy: -539.865 where: short stacking energy: -226.749 Base-Backbone interact. energy: -1.002 local terms energy: -222.354665 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -64.177 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: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -727.132738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.132738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.733381 (E_RNA) where: Base-Base interactions energy: -512.658 where: short stacking energy: -217.152 Base-Backbone interact. energy: -0.572 local terms energy: -214.504025 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -54.213 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -722.873058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.873058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.085992 (E_RNA) where: Base-Base interactions energy: -514.420 where: short stacking energy: -210.686 Base-Backbone interact. energy: -1.479 local terms energy: -208.186335 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -54.918 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -686.626501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.626501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.984095 (E_RNA) where: Base-Base interactions energy: -484.485 where: short stacking energy: -213.848 Base-Backbone interact. energy: -0.576 local terms energy: -201.923209 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -55.312 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -704.289023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.289023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.532234 (E_RNA) where: Base-Base interactions energy: -507.256 where: short stacking energy: -207.720 Base-Backbone interact. energy: -0.491 local terms energy: -196.784958 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -673.044671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.044671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.609543 (E_RNA) where: Base-Base interactions energy: -475.197 where: short stacking energy: -207.400 Base-Backbone interact. energy: -0.919 local terms energy: -197.492919 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -54.830 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -614.957417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.957417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.597404 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.687 local terms energy: -170.737655 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -40.546 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -588.841149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808633 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -158.959 Base-Backbone interact. energy: 3.206 local terms energy: -180.626611 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -35.432 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -548.120680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.120680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121706 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -153.783 Base-Backbone interact. energy: -1.080 local terms energy: -151.086013 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -40.191 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: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -763.847004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.847004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.773224 (E_RNA) where: Base-Base interactions energy: -535.313 where: short stacking energy: -220.329 Base-Backbone interact. energy: -0.587 local terms energy: -228.873351 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -59.386 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -750.885551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.885551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.151183 (E_RNA) where: Base-Base interactions energy: -534.171 where: short stacking energy: -218.605 Base-Backbone interact. energy: -1.065 local terms energy: -215.915306 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -62.268 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -703.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.468198 (E_RNA) where: Base-Base interactions energy: -498.015 where: short stacking energy: -207.597 Base-Backbone interact. energy: 1.125 local terms energy: -207.578122 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -48.256 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -718.776281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.776281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.445604 (E_RNA) where: Base-Base interactions energy: -518.310 where: short stacking energy: -209.985 Base-Backbone interact. energy: -2.315 local terms energy: -198.820090 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -59.240 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -694.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.359838 (E_RNA) where: Base-Base interactions energy: -504.299 where: short stacking energy: -216.177 Base-Backbone interact. energy: -0.732 local terms energy: -190.328598 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -654.466045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.466045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.035316 (E_RNA) where: Base-Base interactions energy: -461.602 where: short stacking energy: -197.892 Base-Backbone interact. energy: -0.768 local terms energy: -193.664466 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -632.599301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.599301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.121380 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -162.857 Base-Backbone interact. energy: 0.640 local terms energy: -181.534853 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -43.560 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -622.359618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.359618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.158596 (E_RNA) where: Base-Base interactions energy: -453.129 where: short stacking energy: -173.788 Base-Backbone interact. energy: 0.506 local terms energy: -170.535958 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -46.668 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -603.804177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134202 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -170.730 Base-Backbone interact. energy: -1.706 local terms energy: -186.828662 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -53.257 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -545.818918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290350 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -159.228 Base-Backbone interact. energy: 1.089 local terms energy: -151.564152 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -755.042528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.042528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.286335 (E_RNA) where: Base-Base interactions energy: -542.149 where: short stacking energy: -229.140 Base-Backbone interact. energy: -0.340 local terms energy: -214.797146 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -768.287858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.287858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.619059 (E_RNA) where: Base-Base interactions energy: -547.588 where: short stacking energy: -227.533 Base-Backbone interact. energy: -1.641 local terms energy: -219.389828 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -59.998 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -714.540179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.540179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.694828 (E_RNA) where: Base-Base interactions energy: -498.081 where: short stacking energy: -220.038 Base-Backbone interact. energy: 1.586 local terms energy: -218.200705 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -56.052 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -725.629112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.629112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.006017 (E_RNA) where: Base-Base interactions energy: -522.061 where: short stacking energy: -209.319 Base-Backbone interact. energy: -0.299 local terms energy: -203.646153 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -58.420 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -696.615187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.675538 (E_RNA) where: Base-Base interactions energy: -496.238 where: short stacking energy: -206.841 Base-Backbone interact. energy: -1.950 local terms energy: -198.487630 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -690.827123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.827123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.918076 (E_RNA) where: Base-Base interactions energy: -481.700 where: short stacking energy: -216.159 Base-Backbone interact. energy: -1.821 local terms energy: -209.397291 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -636.919514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.919514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.542471 (E_RNA) where: Base-Base interactions energy: -457.298 where: short stacking energy: -180.763 Base-Backbone interact. energy: -0.856 local terms energy: -179.389311 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.093 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: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -625.036132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.036132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.422610 (E_RNA) where: Base-Base interactions energy: -449.541 where: short stacking energy: -187.312 Base-Backbone interact. energy: 0.173 local terms energy: -178.054258 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -46.488 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -608.258594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.258594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.690022 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.951 local terms energy: -187.055817 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -553.755467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268789 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.698 local terms energy: -167.138677 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -41.031 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -773.181667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.181667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.544451 (E_RNA) where: Base-Base interactions energy: -554.026 where: short stacking energy: -230.847 Base-Backbone interact. energy: -1.759 local terms energy: -217.759207 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -65.612 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -743.486807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.486807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.544960 (E_RNA) where: Base-Base interactions energy: -539.388 where: short stacking energy: -225.877 Base-Backbone interact. energy: 1.630 local terms energy: -206.786923 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -57.478 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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -738.239894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.239894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.685496 (E_RNA) where: Base-Base interactions energy: -520.678 where: short stacking energy: -232.409 Base-Backbone interact. energy: -2.088 local terms energy: -215.919532 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -61.034 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: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -711.248800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.248800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.439391 (E_RNA) where: Base-Base interactions energy: -489.920 where: short stacking energy: -201.524 Base-Backbone interact. energy: 0.338 local terms energy: -221.857648 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -57.093 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -692.540265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.540265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.764073 (E_RNA) where: Base-Base interactions energy: -491.549 where: short stacking energy: -197.747 Base-Backbone interact. energy: -1.853 local terms energy: -199.361240 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -46.528 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -660.326702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.326702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.156389 (E_RNA) where: Base-Base interactions energy: -467.833 where: short stacking energy: -204.228 Base-Backbone interact. energy: 0.156 local terms energy: -193.480180 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -51.927 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -669.074220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.074220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.398178 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -214.711 Base-Backbone interact. energy: -1.457 local terms energy: -188.156497 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -605.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676750 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.781 local terms energy: -176.145126 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -573.096635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.224868 (E_RNA) where: Base-Base interactions energy: -406.759 where: short stacking energy: -170.225 Base-Backbone interact. energy: -1.586 local terms energy: -166.879858 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -573.971919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757721 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -167.166 Base-Backbone interact. energy: -1.114 local terms energy: -159.369981 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -41.094 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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -772.056300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.056300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.145235 (E_RNA) where: Base-Base interactions energy: -542.458 where: short stacking energy: -239.856 Base-Backbone interact. energy: 2.232 local terms energy: -231.919464 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -744.727434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.727434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.879105 (E_RNA) where: Base-Base interactions energy: -528.723 where: short stacking energy: -223.141 Base-Backbone interact. energy: -3.002 local terms energy: -214.153913 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -726.943341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.943341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.956355 (E_RNA) where: Base-Base interactions energy: -507.521 where: short stacking energy: -206.250 Base-Backbone interact. energy: 0.535 local terms energy: -220.970335 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -56.355 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -710.146658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.146658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.606802 (E_RNA) where: Base-Base interactions energy: -498.352 where: short stacking energy: -208.614 Base-Backbone interact. energy: -2.100 local terms energy: -210.155531 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -59.836 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -702.388061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.388061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.512918 (E_RNA) where: Base-Base interactions energy: -493.781 where: short stacking energy: -212.522 Base-Backbone interact. energy: -1.440 local terms energy: -207.291625 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -63.393 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -667.059762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.059762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.362754 (E_RNA) where: Base-Base interactions energy: -471.907 where: short stacking energy: -196.862 Base-Backbone interact. energy: -0.341 local terms energy: -195.114652 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -54.474 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -629.303769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.303769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.510637 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -161.842 Base-Backbone interact. energy: 0.109 local terms energy: -190.077821 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -606.600232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.600232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.366013 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -183.987 Base-Backbone interact. energy: 0.875 local terms energy: -183.284546 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -42.711 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -584.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685069 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -180.709 Base-Backbone interact. energy: -0.277 local terms energy: -169.333862 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -51.243 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -590.514283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578513 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -174.121 Base-Backbone interact. energy: -1.427 local terms energy: -167.648768 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -43.922 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -787.048038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.048038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.278125 (E_RNA) where: Base-Base interactions energy: -557.839 where: short stacking energy: -238.714 Base-Backbone interact. energy: -1.090 local terms energy: -228.349386 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -64.356 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -753.118543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.118543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.466129 (E_RNA) where: Base-Base interactions energy: -532.518 where: short stacking energy: -218.490 Base-Backbone interact. energy: 1.668 local terms energy: -222.616221 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -59.405 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: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -730.561946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.561946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.722118 (E_RNA) where: Base-Base interactions energy: -521.672 where: short stacking energy: -212.552 Base-Backbone interact. energy: -1.382 local terms energy: -207.667930 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -709.564287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.564287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.855247 (E_RNA) where: Base-Base interactions energy: -494.269 where: short stacking energy: -202.917 Base-Backbone interact. energy: -1.671 local terms energy: -213.915144 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -52.730 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -670.997425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.997425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.148955 (E_RNA) where: Base-Base interactions energy: -480.784 where: short stacking energy: -192.263 Base-Backbone interact. energy: -2.380 local terms energy: -187.984777 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -658.731234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.731234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.200306 (E_RNA) where: Base-Base interactions energy: -457.889 where: short stacking energy: -196.701 Base-Backbone interact. energy: 2.559 local terms energy: -203.870581 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -56.498 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -629.022790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.430986 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -186.493 Base-Backbone interact. energy: 1.052 local terms energy: -195.869424 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -578.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323583 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -176.709 Base-Backbone interact. energy: 0.639 local terms energy: -158.066330 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -571.965096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526288 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -165.074 Base-Backbone interact. energy: -1.457 local terms energy: -166.117931 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -37.017 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -564.520255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402689 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.975 local terms energy: -164.941962 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -766.957601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.957601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.251493 (E_RNA) where: Base-Base interactions energy: -541.008 where: short stacking energy: -233.518 Base-Backbone interact. energy: -0.374 local terms energy: -225.869684 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -63.459 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: 339 Temperature: 0.950000 Total energy: -745.145542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.145542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.900639 (E_RNA) where: Base-Base interactions energy: -519.477 where: short stacking energy: -218.929 Base-Backbone interact. energy: 1.237 local terms energy: -227.660455 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -58.465 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: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -720.912347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.912347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.582323 (E_RNA) where: Base-Base interactions energy: -492.775 where: short stacking energy: -209.921 Base-Backbone interact. energy: -1.914 local terms energy: -227.893720 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -716.658044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.658044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.078570 (E_RNA) where: Base-Base interactions energy: -515.090 where: short stacking energy: -208.680 Base-Backbone interact. energy: -0.724 local terms energy: -201.264813 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -53.959 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -691.104132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.104132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.372340 (E_RNA) where: Base-Base interactions energy: -497.139 where: short stacking energy: -208.774 Base-Backbone interact. energy: 0.898 local terms energy: -195.131806 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -54.792 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -662.102193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.102193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.742760 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -191.693 Base-Backbone interact. energy: -1.496 local terms energy: -198.440405 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -639.689709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.689709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.046931 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -190.456 Base-Backbone interact. energy: -0.243 local terms energy: -192.302418 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -619.680262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.680262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.942800 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -179.008 Base-Backbone interact. energy: -2.978 local terms energy: -175.731534 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -41.443 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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -595.586376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.586376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195755 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -166.358 Base-Backbone interact. energy: -2.328 local terms energy: -170.928908 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -570.643689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675297 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.693 local terms energy: -153.692670 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 5.032 (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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -761.560499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.560499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.353145 (E_RNA) where: Base-Base interactions energy: -531.672 where: short stacking energy: -227.807 Base-Backbone interact. energy: -0.838 local terms energy: -229.843256 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -59.715 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -761.849337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.849337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.176174 (E_RNA) where: Base-Base interactions energy: -541.547 where: short stacking energy: -224.892 Base-Backbone interact. energy: -0.122 local terms energy: -220.506689 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -66.074 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: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -708.738993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.738993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.886571 (E_RNA) where: Base-Base interactions energy: -499.005 where: short stacking energy: -209.053 Base-Backbone interact. energy: -0.533 local terms energy: -211.349134 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -704.808352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.808352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.258645 (E_RNA) where: Base-Base interactions energy: -498.867 where: short stacking energy: -210.460 Base-Backbone interact. energy: -0.040 local terms energy: -206.352123 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -57.849 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: 340 Temperature: 1.100000 Total energy: -705.561570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.561570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.902319 (E_RNA) where: Base-Base interactions energy: -506.507 where: short stacking energy: -203.724 Base-Backbone interact. energy: -1.190 local terms energy: -198.205695 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -58.016 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -652.956568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.956568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.678664 (E_RNA) where: Base-Base interactions energy: -449.689 where: short stacking energy: -196.615 Base-Backbone interact. energy: -0.454 local terms energy: -203.536586 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -48.424 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -660.695023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.695023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.435746 (E_RNA) where: Base-Base interactions energy: -464.168 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.959 local terms energy: -196.309214 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -47.132 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -628.458858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.458858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.408913 (E_RNA) where: Base-Base interactions energy: -456.568 where: short stacking energy: -195.239 Base-Backbone interact. energy: 0.734 local terms energy: -173.575230 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -44.826 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -572.617581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.617581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426078 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.244 local terms energy: -164.348109 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -38.459 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: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -587.762919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339228 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -158.449 Base-Backbone interact. energy: -1.190 local terms energy: -177.555706 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -760.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.416171 (E_RNA) where: Base-Base interactions energy: -547.452 where: short stacking energy: -219.097 Base-Backbone interact. energy: -0.048 local terms energy: -214.916259 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -58.958 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -753.445754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.445754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.661165 (E_RNA) where: Base-Base interactions energy: -539.229 where: short stacking energy: -232.793 Base-Backbone interact. energy: -1.772 local terms energy: -212.660999 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -721.418935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.418935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.572061 (E_RNA) where: Base-Base interactions energy: -509.498 where: short stacking energy: -217.991 Base-Backbone interact. energy: -1.498 local terms energy: -211.576527 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -57.336 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: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -712.550139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.550139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.057148 (E_RNA) where: Base-Base interactions energy: -505.097 where: short stacking energy: -205.682 Base-Backbone interact. energy: -0.701 local terms energy: -207.259728 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -62.507 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -697.855566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.855566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.887658 (E_RNA) where: Base-Base interactions energy: -500.742 where: short stacking energy: -214.145 Base-Backbone interact. energy: -1.161 local terms energy: -196.984717 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -55.262 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -678.015527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.015527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.559443 (E_RNA) where: Base-Base interactions energy: -484.281 where: short stacking energy: -186.321 Base-Backbone interact. energy: -1.641 local terms energy: -192.637234 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -44.659 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -666.498227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.498227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.271014 (E_RNA) where: Base-Base interactions energy: -483.004 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.454 local terms energy: -183.813099 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -57.561 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -623.511715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.511715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.791126 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -191.372 Base-Backbone interact. energy: 0.382 local terms energy: -199.982138 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -567.423546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.423546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137687 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -172.878 Base-Backbone interact. energy: -1.915 local terms energy: -156.559781 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -29.546 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -543.364911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.364911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872461 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.896 local terms energy: -169.822830 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 7.508 (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: 342 Temperature: 0.900000 Total energy: -744.744964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.744964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.602314 (E_RNA) where: Base-Base interactions energy: -533.694 where: short stacking energy: -225.296 Base-Backbone interact. energy: -1.601 local terms energy: -211.306752 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -752.504439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.504439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.906637 (E_RNA) where: Base-Base interactions energy: -545.804 where: short stacking energy: -230.598 Base-Backbone interact. energy: 0.308 local terms energy: -207.410553 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -58.307 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: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -736.171695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.171695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.467738 (E_RNA) where: Base-Base interactions energy: -523.709 where: short stacking energy: -218.810 Base-Backbone interact. energy: -2.251 local terms energy: -210.507216 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -55.210 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -719.303869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.303869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.559423 (E_RNA) where: Base-Base interactions energy: -505.015 where: short stacking energy: -206.066 Base-Backbone interact. energy: -0.245 local terms energy: -214.299248 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -58.606 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -654.357818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.357818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.668076 (E_RNA) where: Base-Base interactions energy: -471.564 where: short stacking energy: -192.860 Base-Backbone interact. energy: 0.033 local terms energy: -183.137198 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -46.787 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -661.198323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.198323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.350022 (E_RNA) where: Base-Base interactions energy: -481.396 where: short stacking energy: -197.299 Base-Backbone interact. energy: -0.235 local terms energy: -180.718642 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -669.141059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.141059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.687618 (E_RNA) where: Base-Base interactions energy: -465.718 where: short stacking energy: -192.998 Base-Backbone interact. energy: -1.035 local terms energy: -202.934861 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -57.627 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -627.067829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.067829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.448981 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -179.503 Base-Backbone interact. energy: -1.003 local terms energy: -180.326828 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -46.637 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -559.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127578 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -152.404 Base-Backbone interact. energy: -1.658 local terms energy: -174.686301 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -552.385010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269356 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.806 local terms energy: -159.091204 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -740.788849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.788849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.209447 (E_RNA) where: Base-Base interactions energy: -527.642 where: short stacking energy: -224.695 Base-Backbone interact. energy: -0.838 local terms energy: -213.728821 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -55.296 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -758.212196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.212196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.310493 (E_RNA) where: Base-Base interactions energy: -536.095 where: short stacking energy: -231.686 Base-Backbone interact. energy: -0.538 local terms energy: -222.678258 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -61.995 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -738.326018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.326018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.874571 (E_RNA) where: Base-Base interactions energy: -528.834 where: short stacking energy: -235.591 Base-Backbone interact. energy: 0.285 local terms energy: -210.325058 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -59.397 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -722.265749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.265749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.931218 (E_RNA) where: Base-Base interactions energy: -518.561 where: short stacking energy: -207.284 Base-Backbone interact. energy: -1.864 local terms energy: -202.505906 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -58.491 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: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -673.791998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.791998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.930855 (E_RNA) where: Base-Base interactions energy: -466.487 where: short stacking energy: -205.632 Base-Backbone interact. energy: -0.221 local terms energy: -207.223535 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -60.386 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -673.431951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.431951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.113684 (E_RNA) where: Base-Base interactions energy: -484.011 where: short stacking energy: -209.307 Base-Backbone interact. energy: -1.614 local terms energy: -188.489468 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -57.113 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: 343 Temperature: 1.200000 Total energy: -652.313276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.313276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.194825 (E_RNA) where: Base-Base interactions energy: -459.809 where: short stacking energy: -197.000 Base-Backbone interact. energy: -0.512 local terms energy: -193.873870 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -47.688 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -635.727169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.727169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.092058 (E_RNA) where: Base-Base interactions energy: -454.620 where: short stacking energy: -187.852 Base-Backbone interact. energy: -1.192 local terms energy: -180.280734 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -47.350 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -560.502977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.969879 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.941 local terms energy: -156.304517 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -34.923 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -532.561933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.212680 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.610 local terms energy: -157.667705 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -34.566 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -768.093407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.281929 (E_RNA) where: Base-Base interactions energy: -539.241 where: short stacking energy: -228.579 Base-Backbone interact. energy: 0.350 local terms energy: -229.390820 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -747.612190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.612190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.932701 (E_RNA) where: Base-Base interactions energy: -531.250 where: short stacking energy: -204.167 Base-Backbone interact. energy: -2.662 local terms energy: -215.020831 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -59.192 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -751.266708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.266708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.538374 (E_RNA) where: Base-Base interactions energy: -533.155 where: short stacking energy: -232.410 Base-Backbone interact. energy: -2.177 local terms energy: -216.207034 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -706.927915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.927915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.334534 (E_RNA) where: Base-Base interactions energy: -512.193 where: short stacking energy: -194.541 Base-Backbone interact. energy: -0.812 local terms energy: -194.330030 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.991 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -706.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.862481 (E_RNA) where: Base-Base interactions energy: -504.618 where: short stacking energy: -200.826 Base-Backbone interact. energy: -2.241 local terms energy: -200.003317 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -642.457101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.457101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.952133 (E_RNA) where: Base-Base interactions energy: -463.367 where: short stacking energy: -185.174 Base-Backbone interact. energy: -0.718 local terms energy: -178.867377 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.780 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: 344 Temperature: 1.200000 Total energy: -650.015321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.776093 (E_RNA) where: Base-Base interactions energy: -470.006 where: short stacking energy: -195.729 Base-Backbone interact. energy: -0.262 local terms energy: -181.508944 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -608.584496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.584496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.658141 (E_RNA) where: Base-Base interactions energy: -431.473 where: short stacking energy: -177.602 Base-Backbone interact. energy: 1.476 local terms energy: -179.661114 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -553.398471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.398471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.890004 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -157.187 Base-Backbone interact. energy: -2.262 local terms energy: -160.541845 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -32.482 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -546.710565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.273406 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.820 local terms energy: -164.025334 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -768.592810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.592810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.630159 (E_RNA) where: Base-Base interactions energy: -538.343 where: short stacking energy: -225.753 Base-Backbone interact. energy: -1.353 local terms energy: -228.933987 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -751.533856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.533856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.671254 (E_RNA) where: Base-Base interactions energy: -532.622 where: short stacking energy: -229.635 Base-Backbone interact. energy: -0.895 local terms energy: -218.154674 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -722.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.860894 (E_RNA) where: Base-Base interactions energy: -514.751 where: short stacking energy: -202.037 Base-Backbone interact. energy: 0.483 local terms energy: -209.592964 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -53.637 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -725.834765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.834765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.163696 (E_RNA) where: Base-Base interactions energy: -506.008 where: short stacking energy: -191.736 Base-Backbone interact. energy: -0.422 local terms energy: -220.733679 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -694.599944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.599944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.128631 (E_RNA) where: Base-Base interactions energy: -490.379 where: short stacking energy: -199.636 Base-Backbone interact. energy: -1.253 local terms energy: -203.496321 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -47.528 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: 345 Temperature: 1.150000 Total energy: -655.762437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.762437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.582010 (E_RNA) where: Base-Base interactions energy: -463.314 where: short stacking energy: -179.654 Base-Backbone interact. energy: -1.534 local terms energy: -191.734736 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -52.218 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: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -622.513681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.513681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.762663 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -182.002 Base-Backbone interact. energy: 1.055 local terms energy: -182.729967 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -600.658281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.908519 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -186.881 Base-Backbone interact. energy: 5.895 local terms energy: -172.337951 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -41.088 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -559.690888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590124 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -168.622 Base-Backbone interact. energy: 1.990 local terms energy: -153.535479 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -559.053387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.053387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506870 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -165.141 Base-Backbone interact. energy: -1.253 local terms energy: -161.180801 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -36.945 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -766.938886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.475913 (E_RNA) where: Base-Base interactions energy: -523.107 where: short stacking energy: -235.431 Base-Backbone interact. energy: -1.055 local terms energy: -243.313822 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -65.382 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -759.590237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.590237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.831146 (E_RNA) where: Base-Base interactions energy: -537.620 where: short stacking energy: -222.421 Base-Backbone interact. energy: -1.838 local terms energy: -220.373827 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -63.909 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -711.634534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.634534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.916234 (E_RNA) where: Base-Base interactions energy: -499.095 where: short stacking energy: -204.180 Base-Backbone interact. energy: -2.077 local terms energy: -211.743963 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -707.888079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.888079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.206814 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -216.279 Base-Backbone interact. energy: 0.114 local terms energy: -204.809035 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -62.614 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -691.654700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.654700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.951078 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -193.448 Base-Backbone interact. energy: -0.373 local terms energy: -202.483988 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -58.680 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -653.179533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.179533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.273081 (E_RNA) where: Base-Base interactions energy: -457.655 where: short stacking energy: -185.928 Base-Backbone interact. energy: 0.192 local terms energy: -198.810162 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -644.666359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.666359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.029142 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -187.345 Base-Backbone interact. energy: -2.664 local terms energy: -203.010788 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -638.150365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.150365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.832721 (E_RNA) where: Base-Base interactions energy: -460.430 where: short stacking energy: -188.921 Base-Backbone interact. energy: 0.998 local terms energy: -179.400926 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.934 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -588.080018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069825 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -178.636 Base-Backbone interact. energy: -1.453 local terms energy: -171.142758 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -546.374293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.931594 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.192 local terms energy: -187.960601 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -751.092694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.092694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.311637 (E_RNA) where: Base-Base interactions energy: -527.725 where: short stacking energy: -231.090 Base-Backbone interact. energy: -1.089 local terms energy: -222.497589 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -62.876 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -750.449220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.449220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.793811 (E_RNA) where: Base-Base interactions energy: -525.138 where: short stacking energy: -204.470 Base-Backbone interact. energy: -3.954 local terms energy: -221.701549 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -56.292 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: 347 Temperature: 1.000000 Total energy: -729.976659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.976659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.240507 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -208.588 Base-Backbone interact. energy: -1.756 local terms energy: -204.577144 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -711.786119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.786119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.907715 (E_RNA) where: Base-Base interactions energy: -507.895 where: short stacking energy: -214.170 Base-Backbone interact. energy: -1.737 local terms energy: -202.275854 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -686.575214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.575214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.199404 (E_RNA) where: Base-Base interactions energy: -480.201 where: short stacking energy: -190.283 Base-Backbone interact. energy: -1.216 local terms energy: -205.782401 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -47.956 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -646.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.372488 (E_RNA) where: Base-Base interactions energy: -455.685 where: short stacking energy: -187.461 Base-Backbone interact. energy: -1.175 local terms energy: -191.511886 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -639.740562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.740562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.978072 (E_RNA) where: Base-Base interactions energy: -452.596 where: short stacking energy: -186.199 Base-Backbone interact. energy: -1.937 local terms energy: -188.445171 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -597.008259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052018 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -170.484 Base-Backbone interact. energy: -2.322 local terms energy: -171.692412 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -36.902 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -589.258203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897023 (E_RNA) where: Base-Base interactions energy: -413.186 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.340 local terms energy: -176.371305 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -42.566 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: 347 Temperature: 1.350000 Total energy: -518.667478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.667478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582908 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -148.908 Base-Backbone interact. energy: 0.793 local terms energy: -136.696654 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -28.242 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -759.226502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.226502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.832719 (E_RNA) where: Base-Base interactions energy: -540.318 where: short stacking energy: -214.209 Base-Backbone interact. energy: -2.940 local terms energy: -216.574318 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -53.364 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -741.408103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.408103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.670147 (E_RNA) where: Base-Base interactions energy: -521.921 where: short stacking energy: -234.305 Base-Backbone interact. energy: -0.552 local terms energy: -219.197182 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -698.184659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.184659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.486030 (E_RNA) where: Base-Base interactions energy: -500.912 where: short stacking energy: -209.114 Base-Backbone interact. energy: 0.016 local terms energy: -197.589444 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -59.269 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -705.858182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.858182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.021447 (E_RNA) where: Base-Base interactions energy: -503.875 where: short stacking energy: -199.651 Base-Backbone interact. energy: -3.979 local terms energy: -198.166930 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -709.576209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.576209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.548396 (E_RNA) where: Base-Base interactions energy: -506.110 where: short stacking energy: -200.510 Base-Backbone interact. energy: -1.239 local terms energy: -203.199223 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -50.197 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -654.699772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.699772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.344081 (E_RNA) where: Base-Base interactions energy: -464.748 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.953 local terms energy: -190.643813 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -636.435616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.435616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.970529 (E_RNA) where: Base-Base interactions energy: -448.273 where: short stacking energy: -181.727 Base-Backbone interact. energy: -1.561 local terms energy: -187.136589 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -52.849 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -616.603913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.603913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.035655 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -184.584 Base-Backbone interact. energy: -0.843 local terms energy: -181.931275 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -44.127 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -595.704748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956958 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -175.817 Base-Backbone interact. energy: -0.987 local terms energy: -168.887354 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -42.079 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -537.499103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.499103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360683 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -173.098 Base-Backbone interact. energy: -1.608 local terms energy: -158.730775 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -758.300332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.300332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.642718 (E_RNA) where: Base-Base interactions energy: -540.339 where: short stacking energy: -211.097 Base-Backbone interact. energy: -2.694 local terms energy: -215.609152 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -56.318 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -750.083932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.083932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.377680 (E_RNA) where: Base-Base interactions energy: -523.827 where: short stacking energy: -240.462 Base-Backbone interact. energy: -1.445 local terms energy: -225.105707 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -65.297 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -714.944923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.944923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.534573 (E_RNA) where: Base-Base interactions energy: -505.911 where: short stacking energy: -213.187 Base-Backbone interact. energy: -0.160 local terms energy: -209.463827 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -57.992 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: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -715.849715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.309643 (E_RNA) where: Base-Base interactions energy: -505.684 where: short stacking energy: -206.097 Base-Backbone interact. energy: -0.573 local terms energy: -210.053141 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -51.981 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -687.369814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.369814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.626246 (E_RNA) where: Base-Base interactions energy: -481.678 where: short stacking energy: -221.115 Base-Backbone interact. energy: 1.289 local terms energy: -207.237394 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -62.390 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -660.371298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.371298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.530379 (E_RNA) where: Base-Base interactions energy: -457.827 where: short stacking energy: -182.714 Base-Backbone interact. energy: 0.446 local terms energy: -203.148725 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -48.314 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -653.544978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.544978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.163029 (E_RNA) where: Base-Base interactions energy: -467.261 where: short stacking energy: -189.448 Base-Backbone interact. energy: -0.652 local terms energy: -187.250076 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -634.106219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.316962 (E_RNA) where: Base-Base interactions energy: -459.974 where: short stacking energy: -191.330 Base-Backbone interact. energy: -1.373 local terms energy: -172.969951 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -47.572 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -621.442081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.442081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.007016 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -186.266 Base-Backbone interact. energy: -0.359 local terms energy: -189.984361 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -547.183188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.183188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174845 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -161.860 Base-Backbone interact. energy: -1.264 local terms energy: -168.791220 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -777.942760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.942760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.738815 (E_RNA) where: Base-Base interactions energy: -558.555 where: short stacking energy: -230.405 Base-Backbone interact. energy: -0.912 local terms energy: -219.271918 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -56.433 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -746.384648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.384648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.544397 (E_RNA) where: Base-Base interactions energy: -507.211 where: short stacking energy: -220.408 Base-Backbone interact. energy: -0.820 local terms energy: -238.513325 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -62.246 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -725.626238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.626238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.850222 (E_RNA) where: Base-Base interactions energy: -523.778 where: short stacking energy: -215.330 Base-Backbone interact. energy: -0.674 local terms energy: -201.397738 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -56.456 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -714.512826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.512826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.141743 (E_RNA) where: Base-Base interactions energy: -499.318 where: short stacking energy: -219.800 Base-Backbone interact. energy: -1.842 local terms energy: -213.982593 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -61.936 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -688.925963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.925963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.101984 (E_RNA) where: Base-Base interactions energy: -490.265 where: short stacking energy: -206.431 Base-Backbone interact. energy: -3.124 local terms energy: -195.713144 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -54.343 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -668.726571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.726571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.340774 (E_RNA) where: Base-Base interactions energy: -458.907 where: short stacking energy: -201.843 Base-Backbone interact. energy: -2.189 local terms energy: -208.245435 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -58.517 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: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -651.622388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.622388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.397474 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -187.596 Base-Backbone interact. energy: -0.762 local terms energy: -208.559603 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -52.248 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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -627.057063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.057063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.715987 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -174.733 Base-Backbone interact. energy: 0.751 local terms energy: -186.109753 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -40.124 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: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -593.994176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213794 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -177.450 Base-Backbone interact. energy: 1.182 local terms energy: -186.083637 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.750 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -571.864272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.864272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786834 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -157.333 Base-Backbone interact. energy: 0.228 local terms energy: -164.929599 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -774.827726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.827726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.078319 (E_RNA) where: Base-Base interactions energy: -541.278 where: short stacking energy: -223.407 Base-Backbone interact. energy: -1.135 local terms energy: -232.665557 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -64.136 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -732.648518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.648518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.824325 (E_RNA) where: Base-Base interactions energy: -528.576 where: short stacking energy: -229.694 Base-Backbone interact. energy: -2.016 local terms energy: -202.232090 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -728.310977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.310977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.514079 (E_RNA) where: Base-Base interactions energy: -505.313 where: short stacking energy: -213.256 Base-Backbone interact. energy: -1.305 local terms energy: -221.896470 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -59.714 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -700.265907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.265907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.512296 (E_RNA) where: Base-Base interactions energy: -480.440 where: short stacking energy: -204.035 Base-Backbone interact. energy: -1.472 local terms energy: -218.600497 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -58.573 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -695.536211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.536211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.136197 (E_RNA) where: Base-Base interactions energy: -487.748 where: short stacking energy: -214.701 Base-Backbone interact. energy: -0.655 local terms energy: -207.733850 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -63.555 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -668.578696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.578696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.170687 (E_RNA) where: Base-Base interactions energy: -477.890 where: short stacking energy: -202.143 Base-Backbone interact. energy: -1.995 local terms energy: -189.285297 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -56.251 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -668.219855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.219855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.455589 (E_RNA) where: Base-Base interactions energy: -480.489 where: short stacking energy: -195.836 Base-Backbone interact. energy: -0.992 local terms energy: -187.975054 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -56.446 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -622.345995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.345995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.801072 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -193.734 Base-Backbone interact. energy: -1.676 local terms energy: -189.374113 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -47.450 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -577.205037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098586 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -164.708 Base-Backbone interact. energy: 0.069 local terms energy: -152.816002 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -34.377 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -548.340150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.126498 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.169 local terms energy: -161.758808 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -764.986742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.986742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.068865 (E_RNA) where: Base-Base interactions energy: -544.397 where: short stacking energy: -229.173 Base-Backbone interact. energy: -2.436 local terms energy: -218.235481 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -749.150935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.150935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.530929 (E_RNA) where: Base-Base interactions energy: -530.581 where: short stacking energy: -226.159 Base-Backbone interact. energy: -0.711 local terms energy: -218.238786 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -66.587 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -732.110645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.110645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.336877 (E_RNA) where: Base-Base interactions energy: -513.384 where: short stacking energy: -221.113 Base-Backbone interact. energy: -0.813 local terms energy: -218.139891 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -697.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.938386 (E_RNA) where: Base-Base interactions energy: -493.311 where: short stacking energy: -205.301 Base-Backbone interact. energy: -2.361 local terms energy: -204.266182 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -691.801973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.231352 (E_RNA) where: Base-Base interactions energy: -489.962 where: short stacking energy: -203.404 Base-Backbone interact. energy: -0.468 local terms energy: -202.802025 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -56.726 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -681.139812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.139812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.714850 (E_RNA) where: Base-Base interactions energy: -485.362 where: short stacking energy: -188.260 Base-Backbone interact. energy: -1.814 local terms energy: -194.538845 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -651.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.941530 (E_RNA) where: Base-Base interactions energy: -478.895 where: short stacking energy: -191.967 Base-Backbone interact. energy: -0.493 local terms energy: -172.553720 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.145 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: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -628.314787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.314787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.571333 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -188.889 Base-Backbone interact. energy: -1.142 local terms energy: -182.413905 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -39.774 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -598.831368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.676096 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -177.201 Base-Backbone interact. energy: 0.137 local terms energy: -160.280595 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -545.820793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115269 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.131 local terms energy: -144.497929 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -40.017 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -775.353874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.353874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.516069 (E_RNA) where: Base-Base interactions energy: -549.665 where: short stacking energy: -226.374 Base-Backbone interact. energy: -2.821 local terms energy: -223.030026 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -63.227 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: 353 Temperature: 0.950000 Total energy: -744.363135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.363135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.799639 (E_RNA) where: Base-Base interactions energy: -512.170 where: short stacking energy: -229.834 Base-Backbone interact. energy: -1.061 local terms energy: -231.569356 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -67.061 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: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -756.658569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.658569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.864910 (E_RNA) where: Base-Base interactions energy: -525.590 where: short stacking energy: -228.973 Base-Backbone interact. energy: 1.886 local terms energy: -233.160690 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -64.493 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -704.682323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.682323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.261862 (E_RNA) where: Base-Base interactions energy: -484.259 where: short stacking energy: -207.238 Base-Backbone interact. energy: -1.096 local terms energy: -219.907758 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -64.169 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -697.436396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.436396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.373997 (E_RNA) where: Base-Base interactions energy: -499.177 where: short stacking energy: -195.540 Base-Backbone interact. energy: -3.126 local terms energy: -196.071129 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.530 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -670.563593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.563593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.098708 (E_RNA) where: Base-Base interactions energy: -469.687 where: short stacking energy: -198.189 Base-Backbone interact. energy: 0.564 local terms energy: -201.974891 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.451 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -679.352605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.352605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.450073 (E_RNA) where: Base-Base interactions energy: -481.629 where: short stacking energy: -194.813 Base-Backbone interact. energy: -1.126 local terms energy: -196.694120 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -611.647955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.647955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.612114 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -177.266 Base-Backbone interact. energy: -0.230 local terms energy: -173.734598 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -40.379 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -625.576427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.576427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.089800 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -171.260 Base-Backbone interact. energy: -3.050 local terms energy: -183.968147 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -50.678 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -558.859188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607973 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.958 local terms energy: -160.314580 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -34.982 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -767.956095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.956095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.583734 (E_RNA) where: Base-Base interactions energy: -540.192 where: short stacking energy: -243.843 Base-Backbone interact. energy: -0.917 local terms energy: -227.475024 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -66.636 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -729.058874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.058874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.228925 (E_RNA) where: Base-Base interactions energy: -506.956 where: short stacking energy: -196.134 Base-Backbone interact. energy: -3.057 local terms energy: -219.215479 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -748.921238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.921238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.309020 (E_RNA) where: Base-Base interactions energy: -516.328 where: short stacking energy: -222.951 Base-Backbone interact. energy: -1.643 local terms energy: -231.337695 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -59.772 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: 354 Temperature: 1.050000 Total energy: -694.116317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.116317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.506942 (E_RNA) where: Base-Base interactions energy: -487.585 where: short stacking energy: -208.894 Base-Backbone interact. energy: -1.838 local terms energy: -205.083954 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -62.116 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -696.668822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.406467 (E_RNA) where: Base-Base interactions energy: -490.443 where: short stacking energy: -198.653 Base-Backbone interact. energy: -1.660 local terms energy: -205.303096 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -49.614 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -697.697798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.697798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.342650 (E_RNA) where: Base-Base interactions energy: -501.388 where: short stacking energy: -203.140 Base-Backbone interact. energy: -1.055 local terms energy: -195.899028 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -49.159 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -653.140294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.140294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.368063 (E_RNA) where: Base-Base interactions energy: -453.281 where: short stacking energy: -189.717 Base-Backbone interact. energy: -2.946 local terms energy: -197.141795 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -52.762 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -585.625689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928492 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.758 local terms energy: -179.693894 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -33.634 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -614.021403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.021403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.199906 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -179.479 Base-Backbone interact. energy: -1.384 local terms energy: -174.333524 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -37.755 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -562.696601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324015 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.424 local terms energy: -176.184750 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -37.624 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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -766.394651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.394651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.409526 (E_RNA) where: Base-Base interactions energy: -528.669 where: short stacking energy: -228.541 Base-Backbone interact. energy: 0.444 local terms energy: -239.185141 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -62.137 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -750.359251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.359251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.718707 (E_RNA) where: Base-Base interactions energy: -531.209 where: short stacking energy: -217.763 Base-Backbone interact. energy: -2.611 local terms energy: -216.898227 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -58.694 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -719.906934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.906934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.969511 (E_RNA) where: Base-Base interactions energy: -520.345 where: short stacking energy: -206.564 Base-Backbone interact. energy: 0.439 local terms energy: -201.063262 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -51.725 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -694.501293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.501293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.062413 (E_RNA) where: Base-Base interactions energy: -492.083 where: short stacking energy: -196.548 Base-Backbone interact. energy: -2.748 local terms energy: -200.231456 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -48.011 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -701.220263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.220263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.391787 (E_RNA) where: Base-Base interactions energy: -490.975 where: short stacking energy: -210.300 Base-Backbone interact. energy: -0.934 local terms energy: -210.483273 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -54.898 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -653.700915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.700915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.595592 (E_RNA) where: Base-Base interactions energy: -461.904 where: short stacking energy: -175.948 Base-Backbone interact. energy: -1.371 local terms energy: -191.321069 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -49.885 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -649.152314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.152314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.910668 (E_RNA) where: Base-Base interactions energy: -458.689 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.832 local terms energy: -190.388837 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.758 (S_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: 355 Temperature: 1.250000 Total energy: -610.015769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.015769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.485440 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -178.673 Base-Backbone interact. energy: -1.699 local terms energy: -188.655592 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -50.076 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -587.407370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.407370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.283855 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -169.173 Base-Backbone interact. energy: -1.322 local terms energy: -166.510477 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -42.615 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -549.006106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.494364 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -153.108 Base-Backbone interact. energy: -1.463 local terms energy: -161.142925 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -761.844674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.844674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.087848 (E_RNA) where: Base-Base interactions energy: -539.814 where: short stacking energy: -237.683 Base-Backbone interact. energy: -0.079 local terms energy: -222.194989 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -62.994 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -747.487649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.487649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.673571 (E_RNA) where: Base-Base interactions energy: -525.416 where: short stacking energy: -219.079 Base-Backbone interact. energy: -2.498 local terms energy: -219.759963 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -59.199 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -731.476110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.476110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.150382 (E_RNA) where: Base-Base interactions energy: -516.264 where: short stacking energy: -217.606 Base-Backbone interact. energy: -1.107 local terms energy: -215.779733 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -714.383729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.383729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.784184 (E_RNA) where: Base-Base interactions energy: -511.649 where: short stacking energy: -216.860 Base-Backbone interact. energy: 0.167 local terms energy: -204.301937 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -689.963719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.963719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.329437 (E_RNA) where: Base-Base interactions energy: -489.754 where: short stacking energy: -199.227 Base-Backbone interact. energy: -0.383 local terms energy: -200.191630 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -58.592 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -661.146539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.290864 (E_RNA) where: Base-Base interactions energy: -474.286 where: short stacking energy: -199.809 Base-Backbone interact. energy: -1.407 local terms energy: -185.597848 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -653.404842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.404842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.758142 (E_RNA) where: Base-Base interactions energy: -460.697 where: short stacking energy: -195.499 Base-Backbone interact. energy: -1.012 local terms energy: -192.048806 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -618.623400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.623400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.577773 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -165.364 Base-Backbone interact. energy: 0.250 local terms energy: -187.322004 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.775 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -575.405673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653552 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -175.449 Base-Backbone interact. energy: 1.352 local terms energy: -160.446750 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -40.112 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -576.924326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.924326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407680 (E_RNA) where: Base-Base interactions energy: -404.224 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.679 local terms energy: -172.504673 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -36.892 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -760.948363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.948363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.276874 (E_RNA) where: Base-Base interactions energy: -529.550 where: short stacking energy: -228.616 Base-Backbone interact. energy: -0.900 local terms energy: -230.827409 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -60.701 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -748.436650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.436650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.633319 (E_RNA) where: Base-Base interactions energy: -532.472 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.905 local terms energy: -215.256851 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -66.658 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: 357 Temperature: 1.000000 Total energy: -714.712626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.712626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.878685 (E_RNA) where: Base-Base interactions energy: -510.746 where: short stacking energy: -214.874 Base-Backbone interact. energy: -0.574 local terms energy: -203.558962 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -57.811 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -709.795566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.795566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.213773 (E_RNA) where: Base-Base interactions energy: -514.461 where: short stacking energy: -216.021 Base-Backbone interact. energy: 0.487 local terms energy: -198.240130 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -671.869467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.869467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.574766 (E_RNA) where: Base-Base interactions energy: -468.306 where: short stacking energy: -200.884 Base-Backbone interact. energy: -1.931 local terms energy: -202.337230 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.742 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -692.635649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.635649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.851234 (E_RNA) where: Base-Base interactions energy: -485.757 where: short stacking energy: -214.476 Base-Backbone interact. energy: 1.920 local terms energy: -209.013852 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -64.973 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -661.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.572733 (E_RNA) where: Base-Base interactions energy: -490.668 where: short stacking energy: -207.302 Base-Backbone interact. energy: -0.483 local terms energy: -171.421811 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -645.985461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.985461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.266012 (E_RNA) where: Base-Base interactions energy: -463.839 where: short stacking energy: -192.842 Base-Backbone interact. energy: -1.437 local terms energy: -181.989837 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.000 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -579.621438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549062 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.714 local terms energy: -170.329677 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -583.904924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224022 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -161.500 Base-Backbone interact. energy: 3.057 local terms energy: -177.219004 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -766.535558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.535558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.901562 (E_RNA) where: Base-Base interactions energy: -545.879 where: short stacking energy: -228.845 Base-Backbone interact. energy: -1.372 local terms energy: -219.650437 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -64.735 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -748.129478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.129478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.478119 (E_RNA) where: Base-Base interactions energy: -515.045 where: short stacking energy: -233.812 Base-Backbone interact. energy: -1.118 local terms energy: -232.315099 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -69.725 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: 358 Temperature: 1.000000 Total energy: -737.402022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.402022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.005237 (E_RNA) where: Base-Base interactions energy: -518.124 where: short stacking energy: -220.932 Base-Backbone interact. energy: -1.030 local terms energy: -218.851132 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -55.703 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -705.005697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.005697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.444923 (E_RNA) where: Base-Base interactions energy: -492.692 where: short stacking energy: -219.375 Base-Backbone interact. energy: 3.433 local terms energy: -216.185488 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -56.753 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -713.374671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.374671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.672071 (E_RNA) where: Base-Base interactions energy: -512.939 where: short stacking energy: -210.340 Base-Backbone interact. energy: -1.805 local terms energy: -198.928389 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -48.792 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -677.153067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.153067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.124253 (E_RNA) where: Base-Base interactions energy: -487.597 where: short stacking energy: -197.972 Base-Backbone interact. energy: -0.463 local terms energy: -190.063910 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -52.973 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -638.824108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.824108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.189524 (E_RNA) where: Base-Base interactions energy: -459.087 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.960 local terms energy: -179.143011 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -51.141 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -591.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165981 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -182.651 Base-Backbone interact. energy: 0.350 local terms energy: -179.858409 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -46.188 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -574.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.648568 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -154.933 Base-Backbone interact. energy: -1.664 local terms energy: -161.435956 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -39.887 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -572.399946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590541 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -158.742 Base-Backbone interact. energy: 3.768 local terms energy: -143.785974 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -779.933406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.933406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.989935 (E_RNA) where: Base-Base interactions energy: -551.010 where: short stacking energy: -231.218 Base-Backbone interact. energy: -2.232 local terms energy: -226.747703 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -733.669063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.669063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.220595 (E_RNA) where: Base-Base interactions energy: -516.250 where: short stacking energy: -233.019 Base-Backbone interact. energy: -1.631 local terms energy: -216.339724 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -60.600 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: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -733.141685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.141685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.349453 (E_RNA) where: Base-Base interactions energy: -518.060 where: short stacking energy: -218.603 Base-Backbone interact. energy: -1.263 local terms energy: -214.026869 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -54.784 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -719.393111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.393111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.644651 (E_RNA) where: Base-Base interactions energy: -520.865 where: short stacking energy: -198.850 Base-Backbone interact. energy: -0.830 local terms energy: -197.948951 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -48.349 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -684.197482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.197482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.902419 (E_RNA) where: Base-Base interactions energy: -479.254 where: short stacking energy: -193.226 Base-Backbone interact. energy: 0.610 local terms energy: -206.257991 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -51.561 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -680.178979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.178979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.418093 (E_RNA) where: Base-Base interactions energy: -464.921 where: short stacking energy: -213.011 Base-Backbone interact. energy: 1.440 local terms energy: -216.936575 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -60.056 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: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -651.808610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.808610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.432833 (E_RNA) where: Base-Base interactions energy: -464.686 where: short stacking energy: -203.548 Base-Backbone interact. energy: -0.407 local terms energy: -187.340196 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.885 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -627.498787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.498787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.922970 (E_RNA) where: Base-Base interactions energy: -448.467 where: short stacking energy: -176.251 Base-Backbone interact. energy: -1.386 local terms energy: -178.069577 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.581 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -566.629188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.629188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124609 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -165.623 Base-Backbone interact. energy: 1.216 local terms energy: -159.814492 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -588.245322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285747 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.582 local terms energy: -173.460595 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -758.119640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.119640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.280133 (E_RNA) where: Base-Base interactions energy: -542.149 where: short stacking energy: -219.704 Base-Backbone interact. energy: -0.058 local terms energy: -216.072677 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -63.773 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -766.288702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.288702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.363465 (E_RNA) where: Base-Base interactions energy: -539.074 where: short stacking energy: -225.546 Base-Backbone interact. energy: -0.671 local terms energy: -226.618603 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -62.348 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -740.826949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.826949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.988714 (E_RNA) where: Base-Base interactions energy: -540.153 where: short stacking energy: -210.689 Base-Backbone interact. energy: -1.812 local terms energy: -199.023898 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -51.933 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -686.106435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.106435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.436314 (E_RNA) where: Base-Base interactions energy: -480.965 where: short stacking energy: -211.746 Base-Backbone interact. energy: -0.593 local terms energy: -204.878226 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -711.897309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.897309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.309330 (E_RNA) where: Base-Base interactions energy: -495.636 where: short stacking energy: -216.269 Base-Backbone interact. energy: -0.353 local terms energy: -217.320367 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -653.104061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.104061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.615411 (E_RNA) where: Base-Base interactions energy: -453.233 where: short stacking energy: -185.538 Base-Backbone interact. energy: -2.485 local terms energy: -197.897212 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -51.303 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -659.091749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.091749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.436407 (E_RNA) where: Base-Base interactions energy: -465.829 where: short stacking energy: -178.480 Base-Backbone interact. energy: -0.958 local terms energy: -192.648799 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -599.512704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.512704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826969 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -160.134 Base-Backbone interact. energy: 0.266 local terms energy: -159.264877 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -35.270 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -605.020514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.515365 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.215 local terms energy: -180.696689 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -557.324904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630986 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.673 local terms energy: -143.580143 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -775.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.687667 (E_RNA) where: Base-Base interactions energy: -541.042 where: short stacking energy: -234.092 Base-Backbone interact. energy: -0.812 local terms energy: -233.833648 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -67.157 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -767.397434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.397434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.807239 (E_RNA) where: Base-Base interactions energy: -546.399 where: short stacking energy: -237.705 Base-Backbone interact. energy: 0.341 local terms energy: -221.749142 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -67.382 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: 361 Temperature: 1.000000 Total energy: -721.877267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.877267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.268461 (E_RNA) where: Base-Base interactions energy: -515.864 where: short stacking energy: -200.465 Base-Backbone interact. energy: -1.903 local terms energy: -204.501395 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -48.853 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: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -709.241539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.828609 (E_RNA) where: Base-Base interactions energy: -496.468 where: short stacking energy: -217.647 Base-Backbone interact. energy: -0.660 local terms energy: -213.700727 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -671.057222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.057222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.490643 (E_RNA) where: Base-Base interactions energy: -466.621 where: short stacking energy: -198.739 Base-Backbone interact. energy: 0.639 local terms energy: -205.508879 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -54.459 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -672.612394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.612394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.493564 (E_RNA) where: Base-Base interactions energy: -468.064 where: short stacking energy: -193.290 Base-Backbone interact. energy: 0.101 local terms energy: -205.530719 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -54.569 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -662.120816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.120816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.054759 (E_RNA) where: Base-Base interactions energy: -472.274 where: short stacking energy: -188.877 Base-Backbone interact. energy: -0.352 local terms energy: -190.429444 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -48.369 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -620.508715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.508715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.600842 (E_RNA) where: Base-Base interactions energy: -455.031 where: short stacking energy: -189.791 Base-Backbone interact. energy: 1.868 local terms energy: -168.438303 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -597.321454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825428 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.586 local terms energy: -164.896465 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -532.104142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.693970 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -156.269 Base-Backbone interact. energy: -1.306 local terms energy: -165.037512 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -32.777 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -775.089567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.089567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.379229 (E_RNA) where: Base-Base interactions energy: -541.962 where: short stacking energy: -234.510 Base-Backbone interact. energy: -1.888 local terms energy: -231.528967 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -66.565 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: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -750.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.054749 (E_RNA) where: Base-Base interactions energy: -522.060 where: short stacking energy: -222.700 Base-Backbone interact. energy: -1.349 local terms energy: -227.645872 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -62.073 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -727.480453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.480453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.791664 (E_RNA) where: Base-Base interactions energy: -528.746 where: short stacking energy: -227.122 Base-Backbone interact. energy: -0.824 local terms energy: -198.221353 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -53.019 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -720.820724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.820724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.656894 (E_RNA) where: Base-Base interactions energy: -494.646 where: short stacking energy: -218.756 Base-Backbone interact. energy: 0.504 local terms energy: -228.515388 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -684.286525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.286525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.525611 (E_RNA) where: Base-Base interactions energy: -489.577 where: short stacking energy: -194.542 Base-Backbone interact. energy: -0.660 local terms energy: -194.289118 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -48.717 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -641.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.271030 (E_RNA) where: Base-Base interactions energy: -464.527 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.627 local terms energy: -177.117153 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -45.306 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -664.267495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.267495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.263745 (E_RNA) where: Base-Base interactions energy: -466.435 where: short stacking energy: -198.521 Base-Backbone interact. energy: -0.237 local terms energy: -198.592458 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -627.966708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.966708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.357002 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -193.844 Base-Backbone interact. energy: 0.644 local terms energy: -181.582190 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.968 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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -561.274581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457053 (E_RNA) where: Base-Base interactions energy: -389.026 where: short stacking energy: -146.458 Base-Backbone interact. energy: 0.544 local terms energy: -173.974647 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -614.080319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.080319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.595157 (E_RNA) where: Base-Base interactions energy: -446.367 where: short stacking energy: -190.967 Base-Backbone interact. energy: -0.391 local terms energy: -167.837035 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -50.507 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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -767.488427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.488427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.949642 (E_RNA) where: Base-Base interactions energy: -531.134 where: short stacking energy: -225.503 Base-Backbone interact. energy: -2.265 local terms energy: -235.550853 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -65.439 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -751.695656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.695656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.285016 (E_RNA) where: Base-Base interactions energy: -525.515 where: short stacking energy: -240.184 Base-Backbone interact. energy: -1.481 local terms energy: -225.289133 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -67.465 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -730.645900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.645900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.381477 (E_RNA) where: Base-Base interactions energy: -515.208 where: short stacking energy: -221.673 Base-Backbone interact. energy: -0.582 local terms energy: -215.591250 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -56.649 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -687.900171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.900171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.535113 (E_RNA) where: Base-Base interactions energy: -479.769 where: short stacking energy: -200.574 Base-Backbone interact. energy: -1.962 local terms energy: -207.804435 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -678.312914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.312914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.431503 (E_RNA) where: Base-Base interactions energy: -473.129 where: short stacking energy: -190.937 Base-Backbone interact. energy: 1.192 local terms energy: -206.494894 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -654.763655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.763655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.495006 (E_RNA) where: Base-Base interactions energy: -463.596 where: short stacking energy: -196.723 Base-Backbone interact. energy: -2.811 local terms energy: -189.087551 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -46.546 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -663.982163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.982163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.633754 (E_RNA) where: Base-Base interactions energy: -471.112 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.328 local terms energy: -193.193687 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -47.179 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -571.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510493 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -169.617 Base-Backbone interact. energy: 0.611 local terms energy: -172.796385 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -36.448 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -618.330104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.810441 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -190.488 Base-Backbone interact. energy: 1.851 local terms energy: -188.586513 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -46.111 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -598.162936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718716 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -181.865 Base-Backbone interact. energy: -0.555 local terms energy: -174.711811 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -751.561124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.561124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.045239 (E_RNA) where: Base-Base interactions energy: -537.101 where: short stacking energy: -223.549 Base-Backbone interact. energy: 0.326 local terms energy: -215.270192 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -60.599 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -747.154729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.154729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.369014 (E_RNA) where: Base-Base interactions energy: -526.662 where: short stacking energy: -216.897 Base-Backbone interact. energy: -1.053 local terms energy: -219.653847 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -56.735 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -702.000529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.000529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.211559 (E_RNA) where: Base-Base interactions energy: -482.295 where: short stacking energy: -218.449 Base-Backbone interact. energy: -1.532 local terms energy: -218.384680 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -59.531 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -694.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.675797 (E_RNA) where: Base-Base interactions energy: -496.370 where: short stacking energy: -203.898 Base-Backbone interact. energy: -1.869 local terms energy: -197.436914 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -51.509 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -657.352821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.352821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.319820 (E_RNA) where: Base-Base interactions energy: -469.280 where: short stacking energy: -198.875 Base-Backbone interact. energy: 3.891 local terms energy: -192.930708 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -52.006 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -670.414657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.414657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.898060 (E_RNA) where: Base-Base interactions energy: -471.660 where: short stacking energy: -185.712 Base-Backbone interact. energy: -1.747 local terms energy: -197.491577 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -49.674 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -646.869373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.869373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.849157 (E_RNA) where: Base-Base interactions energy: -463.226 where: short stacking energy: -195.711 Base-Backbone interact. energy: 0.004 local terms energy: -185.627044 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -583.687562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671856 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -155.031 Base-Backbone interact. energy: -2.566 local terms energy: -159.327691 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -635.022127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.022127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.495185 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.469 local terms energy: -203.992935 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -54.452 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -588.441562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.539143 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.730 local terms energy: -169.828114 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -767.974320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.974320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.243543 (E_RNA) where: Base-Base interactions energy: -532.546 where: short stacking energy: -219.918 Base-Backbone interact. energy: -1.792 local terms energy: -233.905717 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -63.890 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -730.981889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.981889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.242839 (E_RNA) where: Base-Base interactions energy: -518.039 where: short stacking energy: -211.725 Base-Backbone interact. energy: -1.401 local terms energy: -211.802967 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -57.095 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -715.560823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.560823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.963275 (E_RNA) where: Base-Base interactions energy: -492.573 where: short stacking energy: -212.558 Base-Backbone interact. energy: -1.259 local terms energy: -222.131135 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -61.023 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -709.880460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.880460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.760861 (E_RNA) where: Base-Base interactions energy: -507.555 where: short stacking energy: -225.533 Base-Backbone interact. energy: -0.104 local terms energy: -203.102225 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -57.649 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -657.470476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.470476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.795900 (E_RNA) where: Base-Base interactions energy: -461.986 where: short stacking energy: -186.331 Base-Backbone interact. energy: 0.337 local terms energy: -196.146780 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -46.358 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -688.203513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.329121 (E_RNA) where: Base-Base interactions energy: -489.340 where: short stacking energy: -215.002 Base-Backbone interact. energy: -0.709 local terms energy: -199.279834 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -663.519231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.519231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.692930 (E_RNA) where: Base-Base interactions energy: -471.228 where: short stacking energy: -195.941 Base-Backbone interact. energy: 0.059 local terms energy: -192.523483 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -52.028 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -647.728584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.728584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.351108 (E_RNA) where: Base-Base interactions energy: -458.255 where: short stacking energy: -180.449 Base-Backbone interact. energy: -1.568 local terms energy: -188.528088 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -573.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655019 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.555 local terms energy: -163.948940 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -610.682868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.682868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.272316 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -175.543 Base-Backbone interact. energy: 0.622 local terms energy: -171.924949 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.287 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -747.630537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.630537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.958096 (E_RNA) where: Base-Base interactions energy: -522.599 where: short stacking energy: -218.470 Base-Backbone interact. energy: -2.073 local terms energy: -223.285220 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -57.207 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -773.646954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.646954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.071304 (E_RNA) where: Base-Base interactions energy: -540.662 where: short stacking energy: -236.100 Base-Backbone interact. energy: -1.342 local terms energy: -232.067128 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -64.899 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -716.530020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.530020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.495956 (E_RNA) where: Base-Base interactions energy: -498.035 where: short stacking energy: -214.715 Base-Backbone interact. energy: -2.194 local terms energy: -218.266569 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -698.064383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.064383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.326030 (E_RNA) where: Base-Base interactions energy: -492.249 where: short stacking energy: -192.660 Base-Backbone interact. energy: -3.973 local terms energy: -202.103327 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -707.177674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.177674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.830846 (E_RNA) where: Base-Base interactions energy: -496.895 where: short stacking energy: -217.206 Base-Backbone interact. energy: -1.557 local terms energy: -209.378932 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -61.118 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -655.326547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.326547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.072197 (E_RNA) where: Base-Base interactions energy: -454.594 where: short stacking energy: -194.715 Base-Backbone interact. energy: -3.798 local terms energy: -197.680589 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -51.507 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -655.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.187396 (E_RNA) where: Base-Base interactions energy: -484.036 where: short stacking energy: -208.975 Base-Backbone interact. energy: -1.189 local terms energy: -170.962009 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -610.755533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923995 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.020 local terms energy: -172.155621 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -607.607136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.024836 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -165.918 Base-Backbone interact. energy: -1.384 local terms energy: -160.264545 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -572.079123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486555 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -152.178 Base-Backbone interact. energy: -1.215 local terms energy: -166.156446 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -742.797574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.797574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.011891 (E_RNA) where: Base-Base interactions energy: -517.801 where: short stacking energy: -227.492 Base-Backbone interact. energy: -0.721 local terms energy: -224.490516 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -63.790 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -748.358283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.358283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.829068 (E_RNA) where: Base-Base interactions energy: -526.845 where: short stacking energy: -219.848 Base-Backbone interact. energy: -1.814 local terms energy: -220.170529 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -62.627 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -723.848885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.848885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.522794 (E_RNA) where: Base-Base interactions energy: -500.466 where: short stacking energy: -206.250 Base-Backbone interact. energy: 0.279 local terms energy: -224.335974 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -61.411 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -712.148846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.148846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.230184 (E_RNA) where: Base-Base interactions energy: -499.505 where: short stacking energy: -218.922 Base-Backbone interact. energy: -1.742 local terms energy: -210.983480 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -691.788396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.788396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.355101 (E_RNA) where: Base-Base interactions energy: -476.085 where: short stacking energy: -198.544 Base-Backbone interact. energy: -0.302 local terms energy: -215.967794 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -59.739 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: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -650.181935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.181935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.396137 (E_RNA) where: Base-Base interactions energy: -458.608 where: short stacking energy: -181.499 Base-Backbone interact. energy: -0.771 local terms energy: -191.016837 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.619 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -655.155290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.155290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.403267 (E_RNA) where: Base-Base interactions energy: -459.755 where: short stacking energy: -176.437 Base-Backbone interact. energy: -1.555 local terms energy: -194.093235 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -45.868 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -617.571029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.571029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.899234 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -169.548 Base-Backbone interact. energy: -1.057 local terms energy: -178.262848 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -614.188007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.188007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.527688 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.998 local terms energy: -192.522478 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -43.500 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: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -557.079692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342587 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -157.406 Base-Backbone interact. energy: 1.032 local terms energy: -181.866324 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -36.533 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -762.792300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.792300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.849583 (E_RNA) where: Base-Base interactions energy: -531.459 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.298 local terms energy: -230.092898 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -725.909395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.909395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.537366 (E_RNA) where: Base-Base interactions energy: -505.179 where: short stacking energy: -195.454 Base-Backbone interact. energy: -1.824 local terms energy: -219.535118 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -55.668 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: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -726.677543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.677543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.120081 (E_RNA) where: Base-Base interactions energy: -511.589 where: short stacking energy: -207.345 Base-Backbone interact. energy: -0.683 local terms energy: -214.848131 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -55.693 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -711.319740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.319740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.514162 (E_RNA) where: Base-Base interactions energy: -495.996 where: short stacking energy: -215.246 Base-Backbone interact. energy: -1.714 local terms energy: -213.804889 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -678.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.111656 (E_RNA) where: Base-Base interactions energy: -475.696 where: short stacking energy: -191.564 Base-Backbone interact. energy: -1.708 local terms energy: -201.708017 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -649.941410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.941410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.307535 (E_RNA) where: Base-Base interactions energy: -460.565 where: short stacking energy: -178.603 Base-Backbone interact. energy: 3.859 local terms energy: -193.602113 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -52.963 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -626.708890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.708890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.128464 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -170.447 Base-Backbone interact. energy: -2.068 local terms energy: -190.690694 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -607.090029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.454980 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -172.548 Base-Backbone interact. energy: 0.272 local terms energy: -181.100429 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.845 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -602.377927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137355 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -186.234 Base-Backbone interact. energy: -1.889 local terms energy: -178.699688 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -48.420 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -519.548957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.548957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.961730 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -159.248 Base-Backbone interact. energy: -1.120 local terms energy: -136.101062 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -775.961498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.961498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.193565 (E_RNA) where: Base-Base interactions energy: -557.483 where: short stacking energy: -224.357 Base-Backbone interact. energy: -1.117 local terms energy: -217.594263 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -757.987248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.987248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.011223 (E_RNA) where: Base-Base interactions energy: -534.297 where: short stacking energy: -231.011 Base-Backbone interact. energy: -0.887 local terms energy: -224.827522 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -709.560837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.560837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.638371 (E_RNA) where: Base-Base interactions energy: -508.693 where: short stacking energy: -201.074 Base-Backbone interact. energy: -1.100 local terms energy: -199.844730 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -53.121 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -707.456727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.456727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.677400 (E_RNA) where: Base-Base interactions energy: -498.467 where: short stacking energy: -208.251 Base-Backbone interact. energy: -0.720 local terms energy: -208.490545 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -54.100 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -689.733670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.733670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.020745 (E_RNA) where: Base-Base interactions energy: -491.342 where: short stacking energy: -207.448 Base-Backbone interact. energy: -0.522 local terms energy: -198.157291 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -53.730 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -634.653970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.653970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.033681 (E_RNA) where: Base-Base interactions energy: -446.269 where: short stacking energy: -195.795 Base-Backbone interact. energy: -1.289 local terms energy: -188.476049 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.520 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -672.385640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.385640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.680105 (E_RNA) where: Base-Base interactions energy: -472.082 where: short stacking energy: -207.983 Base-Backbone interact. energy: -0.879 local terms energy: -199.719020 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -632.890891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.890891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.027567 (E_RNA) where: Base-Base interactions energy: -452.335 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.532 local terms energy: -182.160458 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -578.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415630 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -168.666 Base-Backbone interact. energy: -1.015 local terms energy: -175.435571 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -40.832 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: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -534.670958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.393814 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -148.177 Base-Backbone interact. energy: -2.463 local terms energy: -155.184135 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 7.723 (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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -777.280984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.280984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.498306 (E_RNA) where: Base-Base interactions energy: -559.806 where: short stacking energy: -243.019 Base-Backbone interact. energy: -1.753 local terms energy: -216.940045 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -68.144 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -774.546780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.546780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.805229 (E_RNA) where: Base-Base interactions energy: -541.660 where: short stacking energy: -220.503 Base-Backbone interact. energy: -1.599 local terms energy: -231.546777 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -66.942 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: 370 Temperature: 1.000000 Total energy: -732.100625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.100625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.313296 (E_RNA) where: Base-Base interactions energy: -508.332 where: short stacking energy: -201.773 Base-Backbone interact. energy: -2.293 local terms energy: -221.688316 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -52.793 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: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -701.010789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.010789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.225230 (E_RNA) where: Base-Base interactions energy: -482.492 where: short stacking energy: -212.200 Base-Backbone interact. energy: -0.215 local terms energy: -218.517509 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -59.437 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -692.641270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.641270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.995610 (E_RNA) where: Base-Base interactions energy: -493.578 where: short stacking energy: -198.766 Base-Backbone interact. energy: -0.637 local terms energy: -198.780431 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -49.981 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -662.150160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.150160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.079867 (E_RNA) where: Base-Base interactions energy: -477.610 where: short stacking energy: -206.070 Base-Backbone interact. energy: -1.854 local terms energy: -183.616607 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.046 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -681.283284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.283284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.463227 (E_RNA) where: Base-Base interactions energy: -480.247 where: short stacking energy: -194.239 Base-Backbone interact. energy: -1.522 local terms energy: -200.694626 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -650.832741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.832741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.227235 (E_RNA) where: Base-Base interactions energy: -473.001 where: short stacking energy: -208.129 Base-Backbone interact. energy: -1.078 local terms energy: -177.148638 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -58.779 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -600.692894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323124 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -172.964 Base-Backbone interact. energy: 3.264 local terms energy: -166.177959 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -39.571 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -554.529267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428578 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -172.914 Base-Backbone interact. energy: 0.975 local terms energy: -173.998521 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -762.042440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.042440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.234520 (E_RNA) where: Base-Base interactions energy: -531.313 where: short stacking energy: -239.682 Base-Backbone interact. energy: -0.671 local terms energy: -230.250485 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -748.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.341185 (E_RNA) where: Base-Base interactions energy: -525.929 where: short stacking energy: -219.797 Base-Backbone interact. energy: -0.627 local terms energy: -222.784599 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -61.635 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -734.498661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.498661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.628181 (E_RNA) where: Base-Base interactions energy: -511.724 where: short stacking energy: -212.756 Base-Backbone interact. energy: -1.777 local terms energy: -222.127237 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -60.425 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: 371 Temperature: 1.050000 Total energy: -721.208254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.105183 (E_RNA) where: Base-Base interactions energy: -506.524 where: short stacking energy: -206.097 Base-Backbone interact. energy: -2.483 local terms energy: -213.097762 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -60.705 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -688.411240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.411240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.563391 (E_RNA) where: Base-Base interactions energy: -480.143 where: short stacking energy: -203.738 Base-Backbone interact. energy: 0.200 local terms energy: -211.620090 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -679.219806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.219806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.858756 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -188.022 Base-Backbone interact. energy: -0.732 local terms energy: -203.705155 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -47.475 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -626.693117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.693117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.274849 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -186.170 Base-Backbone interact. energy: -0.138 local terms energy: -182.892852 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -44.943 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -624.874270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.874270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.364840 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -183.880 Base-Backbone interact. energy: -0.918 local terms energy: -181.872026 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -41.114 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: 371 Temperature: 1.300000 Total energy: -598.225980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766927 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.553 local terms energy: -175.038944 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -37.532 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -538.642584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.080995 (E_RNA) where: Base-Base interactions energy: -378.284 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.146 local terms energy: -160.651072 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -763.749953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.749953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.017096 (E_RNA) where: Base-Base interactions energy: -546.645 where: short stacking energy: -222.865 Base-Backbone interact. energy: -1.255 local terms energy: -216.117223 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -65.011 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -764.161505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.161505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.763266 (E_RNA) where: Base-Base interactions energy: -539.598 where: short stacking energy: -237.086 Base-Backbone interact. energy: 2.328 local terms energy: -227.493205 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -66.861 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -742.836164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.116455 (E_RNA) where: Base-Base interactions energy: -533.374 where: short stacking energy: -223.960 Base-Backbone interact. energy: 1.244 local terms energy: -210.985833 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -57.326 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -724.305995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.305995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.312078 (E_RNA) where: Base-Base interactions energy: -516.347 where: short stacking energy: -201.100 Base-Backbone interact. energy: -1.510 local terms energy: -206.455167 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -691.419857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.419857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.036543 (E_RNA) where: Base-Base interactions energy: -475.787 where: short stacking energy: -208.043 Base-Backbone interact. energy: -2.791 local terms energy: -214.458022 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -644.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.095161 (E_RNA) where: Base-Base interactions energy: -458.527 where: short stacking energy: -177.029 Base-Backbone interact. energy: -0.629 local terms energy: -185.938772 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.195 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -653.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.906650 (E_RNA) where: Base-Base interactions energy: -478.643 where: short stacking energy: -191.853 Base-Backbone interact. energy: -1.380 local terms energy: -173.883880 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -619.242175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.242175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556202 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -179.272 Base-Backbone interact. energy: -0.136 local terms energy: -183.664024 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -47.874 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -576.479937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783126 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.985 local terms energy: -162.603099 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -586.619444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.619444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651092 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -160.403 Base-Backbone interact. energy: 0.240 local terms energy: -177.187225 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -40.259 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -756.287718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.287718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.163009 (E_RNA) where: Base-Base interactions energy: -530.044 where: short stacking energy: -223.365 Base-Backbone interact. energy: -0.785 local terms energy: -226.333601 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -65.706 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -762.289881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.289881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.454094 (E_RNA) where: Base-Base interactions energy: -537.332 where: short stacking energy: -226.485 Base-Backbone interact. energy: -1.344 local terms energy: -223.778336 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -59.792 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -742.228324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.228324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.845615 (E_RNA) where: Base-Base interactions energy: -514.019 where: short stacking energy: -229.272 Base-Backbone interact. energy: -0.038 local terms energy: -228.789000 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -63.360 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -705.070061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.070061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.413979 (E_RNA) where: Base-Base interactions energy: -494.513 where: short stacking energy: -216.721 Base-Backbone interact. energy: -0.758 local terms energy: -210.142483 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -51.218 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -700.156970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.156970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.091156 (E_RNA) where: Base-Base interactions energy: -493.856 where: short stacking energy: -208.925 Base-Backbone interact. energy: -2.283 local terms energy: -204.952090 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -669.571106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.571106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.071881 (E_RNA) where: Base-Base interactions energy: -478.339 where: short stacking energy: -190.973 Base-Backbone interact. energy: -0.572 local terms energy: -191.160932 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -52.149 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -650.365449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.906993 (E_RNA) where: Base-Base interactions energy: -464.848 where: short stacking energy: -184.793 Base-Backbone interact. energy: -0.497 local terms energy: -185.562255 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -45.201 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -641.510086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.510086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.264775 (E_RNA) where: Base-Base interactions energy: -451.160 where: short stacking energy: -188.023 Base-Backbone interact. energy: -2.344 local terms energy: -188.760341 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -589.839171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346727 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.685 local terms energy: -163.210136 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -43.253 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: 373 Temperature: 1.350000 Total energy: -580.691306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682220 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.259 local terms energy: -173.865053 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -43.508 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -777.013379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.013379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.099332 (E_RNA) where: Base-Base interactions energy: -554.921 where: short stacking energy: -236.127 Base-Backbone interact. energy: -0.596 local terms energy: -221.581684 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -745.699859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.699859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.926609 (E_RNA) where: Base-Base interactions energy: -528.512 where: short stacking energy: -222.476 Base-Backbone interact. energy: -0.654 local terms energy: -218.760481 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -742.971737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.971737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.446691 (E_RNA) where: Base-Base interactions energy: -533.595 where: short stacking energy: -209.984 Base-Backbone interact. energy: -1.145 local terms energy: -208.706959 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -56.067 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -698.513232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.513232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.480880 (E_RNA) where: Base-Base interactions energy: -485.701 where: short stacking energy: -218.139 Base-Backbone interact. energy: -0.479 local terms energy: -213.300520 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -58.966 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -699.681129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.681129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.306197 (E_RNA) where: Base-Base interactions energy: -505.012 where: short stacking energy: -202.579 Base-Backbone interact. energy: 0.760 local terms energy: -197.054069 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -50.755 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: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -664.110216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.110216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.406265 (E_RNA) where: Base-Base interactions energy: -483.021 where: short stacking energy: -185.896 Base-Backbone interact. energy: -1.336 local terms energy: -180.049040 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -54.376 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: 374 Temperature: 1.200000 Total energy: -634.650957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.650957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.989681 (E_RNA) where: Base-Base interactions energy: -452.030 where: short stacking energy: -181.755 Base-Backbone interact. energy: -1.822 local terms energy: -181.138083 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.835 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: 374 Temperature: 1.250000 Total energy: -637.146267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.146267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.714842 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.390 local terms energy: -197.131259 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -45.690 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -603.545477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.545477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848555 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -170.159 Base-Backbone interact. energy: -1.180 local terms energy: -170.517501 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -592.229035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073036 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.417 local terms energy: -182.159871 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -37.818 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -763.180179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.180179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.478577 (E_RNA) where: Base-Base interactions energy: -537.730 where: short stacking energy: -219.568 Base-Backbone interact. energy: -2.251 local terms energy: -223.497819 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -60.456 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -752.095027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.095027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.263853 (E_RNA) where: Base-Base interactions energy: -515.984 where: short stacking energy: -233.412 Base-Backbone interact. energy: -0.872 local terms energy: -235.407796 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -66.041 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -720.091233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.091233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.423249 (E_RNA) where: Base-Base interactions energy: -503.983 where: short stacking energy: -220.388 Base-Backbone interact. energy: -1.733 local terms energy: -215.707783 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -58.846 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: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -720.073525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.073525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.258093 (E_RNA) where: Base-Base interactions energy: -522.353 where: short stacking energy: -210.292 Base-Backbone interact. energy: -0.447 local terms energy: -197.458349 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -682.882260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.882260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.234803 (E_RNA) where: Base-Base interactions energy: -479.930 where: short stacking energy: -194.362 Base-Backbone interact. energy: -1.334 local terms energy: -202.971681 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -54.675 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -657.833977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.833977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.459343 (E_RNA) where: Base-Base interactions energy: -466.182 where: short stacking energy: -194.532 Base-Backbone interact. energy: -2.547 local terms energy: -189.730066 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -53.009 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -632.398048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.398048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.239613 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -186.112 Base-Backbone interact. energy: -0.725 local terms energy: -192.905265 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -48.533 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -645.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.764702 (E_RNA) where: Base-Base interactions energy: -460.594 where: short stacking energy: -195.262 Base-Backbone interact. energy: 0.440 local terms energy: -186.610142 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -580.456049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797061 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.927 local terms energy: -172.899096 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -607.643308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.643308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.153151 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -178.315 Base-Backbone interact. energy: -0.890 local terms energy: -165.402735 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -772.808965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.808965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.450471 (E_RNA) where: Base-Base interactions energy: -544.118 where: short stacking energy: -233.857 Base-Backbone interact. energy: -2.646 local terms energy: -226.685914 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -65.581 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -767.347065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.347065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.416496 (E_RNA) where: Base-Base interactions energy: -543.702 where: short stacking energy: -223.790 Base-Backbone interact. energy: -1.474 local terms energy: -222.240083 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -725.330707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.330707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.593509 (E_RNA) where: Base-Base interactions energy: -510.799 where: short stacking energy: -216.813 Base-Backbone interact. energy: -2.121 local terms energy: -212.673843 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -706.757541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.757541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.172470 (E_RNA) where: Base-Base interactions energy: -492.360 where: short stacking energy: -199.686 Base-Backbone interact. energy: -2.639 local terms energy: -212.173637 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -55.964 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -660.524067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.524067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.173754 (E_RNA) where: Base-Base interactions energy: -466.602 where: short stacking energy: -196.938 Base-Backbone interact. energy: 0.171 local terms energy: -194.742927 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -55.627 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -629.466765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.466765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.149964 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -191.909 Base-Backbone interact. energy: -0.469 local terms energy: -189.022460 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -46.749 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -648.627974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.627974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.380907 (E_RNA) where: Base-Base interactions energy: -458.123 where: short stacking energy: -182.377 Base-Backbone interact. energy: -2.303 local terms energy: -188.954202 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -45.785 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -600.878805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180042 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -171.947 Base-Backbone interact. energy: 0.117 local terms energy: -182.361057 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -607.180848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784271 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -180.138 Base-Backbone interact. energy: -0.780 local terms energy: -185.525820 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -43.655 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -599.405086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585932 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.568 local terms energy: -172.522084 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -768.112265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.112265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.451670 (E_RNA) where: Base-Base interactions energy: -547.706 where: short stacking energy: -226.182 Base-Backbone interact. energy: -1.191 local terms energy: -219.554586 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -62.905 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -760.256769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.256769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.080789 (E_RNA) where: Base-Base interactions energy: -525.534 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.569 local terms energy: -234.978463 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -725.850169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.850169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.836779 (E_RNA) where: Base-Base interactions energy: -509.694 where: short stacking energy: -206.192 Base-Backbone interact. energy: -2.413 local terms energy: -214.730394 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -56.410 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -705.752826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.752826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.250821 (E_RNA) where: Base-Base interactions energy: -493.977 where: short stacking energy: -196.723 Base-Backbone interact. energy: -0.606 local terms energy: -211.667724 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -56.938 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -671.784644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.784644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.566787 (E_RNA) where: Base-Base interactions energy: -464.058 where: short stacking energy: -196.327 Base-Backbone interact. energy: -0.965 local terms energy: -207.543826 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -54.517 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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -664.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.767494 (E_RNA) where: Base-Base interactions energy: -459.349 where: short stacking energy: -203.591 Base-Backbone interact. energy: -1.405 local terms energy: -205.013409 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -52.741 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -655.103776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.103776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.368879 (E_RNA) where: Base-Base interactions energy: -477.340 where: short stacking energy: -181.072 Base-Backbone interact. energy: -1.742 local terms energy: -176.287218 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -45.596 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: 377 Temperature: 1.250000 Total energy: -603.981714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.981714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271105 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.857 local terms energy: -171.441613 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -53.657 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -615.160050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.160050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.957271 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -180.567 Base-Backbone interact. energy: -1.779 local terms energy: -190.029602 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -597.110647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497692 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -193.558 Base-Backbone interact. energy: -0.622 local terms energy: -161.663819 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -41.272 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -770.307962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.307962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.396050 (E_RNA) where: Base-Base interactions energy: -544.712 where: short stacking energy: -224.177 Base-Backbone interact. energy: -2.156 local terms energy: -223.528121 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -63.309 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: 378 Temperature: 0.950000 Total energy: -764.238502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.238502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.520250 (E_RNA) where: Base-Base interactions energy: -538.827 where: short stacking energy: -219.495 Base-Backbone interact. energy: -1.153 local terms energy: -224.539958 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -64.412 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -746.880846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.880846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.072682 (E_RNA) where: Base-Base interactions energy: -521.646 where: short stacking energy: -228.551 Base-Backbone interact. energy: -0.903 local terms energy: -224.523545 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -725.130419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.130419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.540675 (E_RNA) where: Base-Base interactions energy: -505.873 where: short stacking energy: -195.400 Base-Backbone interact. energy: -1.068 local terms energy: -218.599839 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -57.114 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -713.974028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.974028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.645949 (E_RNA) where: Base-Base interactions energy: -514.222 where: short stacking energy: -214.134 Base-Backbone interact. energy: -0.278 local terms energy: -200.146052 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -54.647 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: -652.543784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.784127 (E_RNA) where: Base-Base interactions energy: -470.190 where: short stacking energy: -201.231 Base-Backbone interact. energy: 2.419 local terms energy: -185.013272 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -54.292 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -666.799705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.799705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.185268 (E_RNA) where: Base-Base interactions energy: -474.932 where: short stacking energy: -190.225 Base-Backbone interact. energy: 0.535 local terms energy: -192.787957 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -50.107 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -644.628797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.628797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.197039 (E_RNA) where: Base-Base interactions energy: -453.922 where: short stacking energy: -182.195 Base-Backbone interact. energy: -1.176 local terms energy: -190.098381 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.140 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -624.248407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.248407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.372461 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -193.213 Base-Backbone interact. energy: -0.554 local terms energy: -186.538440 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -594.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252568 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -162.335 Base-Backbone interact. energy: 0.853 local terms energy: -176.188424 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -766.743583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.743583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.881211 (E_RNA) where: Base-Base interactions energy: -528.306 where: short stacking energy: -229.499 Base-Backbone interact. energy: -0.407 local terms energy: -238.167497 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -763.448058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.448058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.574807 (E_RNA) where: Base-Base interactions energy: -539.955 where: short stacking energy: -218.086 Base-Backbone interact. energy: -1.274 local terms energy: -222.345269 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -63.939 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: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -744.751719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.751719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.481021 (E_RNA) where: Base-Base interactions energy: -524.796 where: short stacking energy: -217.169 Base-Backbone interact. energy: -0.265 local terms energy: -220.419883 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -61.232 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -712.332082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.332082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.514115 (E_RNA) where: Base-Base interactions energy: -508.453 where: short stacking energy: -219.612 Base-Backbone interact. energy: -0.399 local terms energy: -203.662681 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -59.366 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -715.560130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.560130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.047562 (E_RNA) where: Base-Base interactions energy: -507.226 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.797 local terms energy: -208.024074 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -55.899 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: 379 Temperature: 1.150000 Total energy: -658.714640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.714640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.440516 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -174.919 Base-Backbone interact. energy: -2.851 local terms energy: -209.577434 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -45.073 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -643.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.013074 (E_RNA) where: Base-Base interactions energy: -460.506 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.025 local terms energy: -183.481675 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -47.803 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: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -625.432288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.432288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.683884 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -180.906 Base-Backbone interact. energy: -0.342 local terms energy: -192.788775 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -613.737285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.311288 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -167.127 Base-Backbone interact. energy: 0.354 local terms energy: -172.192291 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -568.685858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589593 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.974 local terms energy: -181.921880 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -38.133 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -763.379932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.379932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.474621 (E_RNA) where: Base-Base interactions energy: -529.410 where: short stacking energy: -220.694 Base-Backbone interact. energy: -1.306 local terms energy: -232.758230 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -766.390658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.390658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.520236 (E_RNA) where: Base-Base interactions energy: -534.014 where: short stacking energy: -224.257 Base-Backbone interact. energy: -2.041 local terms energy: -230.465310 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -64.032 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -726.511682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.511682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.768039 (E_RNA) where: Base-Base interactions energy: -515.728 where: short stacking energy: -220.662 Base-Backbone interact. energy: -1.171 local terms energy: -209.869250 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -60.215 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: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -710.387486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.387486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.588672 (E_RNA) where: Base-Base interactions energy: -489.107 where: short stacking energy: -205.940 Base-Backbone interact. energy: 0.271 local terms energy: -221.752319 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -54.612 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -717.121574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.121574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.518886 (E_RNA) where: Base-Base interactions energy: -518.161 where: short stacking energy: -221.460 Base-Backbone interact. energy: -0.861 local terms energy: -198.497666 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -57.999 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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -662.294161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.294161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.350873 (E_RNA) where: Base-Base interactions energy: -456.362 where: short stacking energy: -194.527 Base-Backbone interact. energy: -0.247 local terms energy: -208.741418 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -53.219 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -671.513739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.513739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.961764 (E_RNA) where: Base-Base interactions energy: -476.940 where: short stacking energy: -196.508 Base-Backbone interact. energy: -0.513 local terms energy: -194.508124 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -52.456 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -636.786348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.786348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.167939 (E_RNA) where: Base-Base interactions energy: -452.789 where: short stacking energy: -198.851 Base-Backbone interact. energy: -0.147 local terms energy: -184.232068 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -56.154 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -609.413965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.413965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.061751 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.833 local terms energy: -171.057633 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -45.706 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: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -559.592855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069523 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -163.868 Base-Backbone interact. energy: 0.441 local terms energy: -162.460034 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -38.219 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -756.992263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.992263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.143077 (E_RNA) where: Base-Base interactions energy: -527.668 where: short stacking energy: -222.872 Base-Backbone interact. energy: -0.072 local terms energy: -229.403819 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -742.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.215288 (E_RNA) where: Base-Base interactions energy: -530.518 where: short stacking energy: -223.109 Base-Backbone interact. energy: -0.914 local terms energy: -211.784046 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -57.996 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: 381 Temperature: 1.000000 Total energy: -727.096719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.096719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.347547 (E_RNA) where: Base-Base interactions energy: -506.358 where: short stacking energy: -210.250 Base-Backbone interact. energy: -0.376 local terms energy: -220.613706 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -55.909 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -731.029898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.029898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.740281 (E_RNA) where: Base-Base interactions energy: -511.057 where: short stacking energy: -223.998 Base-Backbone interact. energy: -1.868 local terms energy: -218.815684 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -59.521 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -692.069361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.069361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.372406 (E_RNA) where: Base-Base interactions energy: -486.826 where: short stacking energy: -203.676 Base-Backbone interact. energy: -0.280 local terms energy: -205.267112 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -56.118 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -687.537790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.537790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.278642 (E_RNA) where: Base-Base interactions energy: -487.955 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.262 local terms energy: -201.060932 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -629.183343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.183343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.437975 (E_RNA) where: Base-Base interactions energy: -466.258 where: short stacking energy: -186.793 Base-Backbone interact. energy: -0.818 local terms energy: -162.362078 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -45.628 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: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -617.997828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.997828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.810273 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -176.506 Base-Backbone interact. energy: -0.483 local terms energy: -175.747953 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -46.414 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -631.686373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.686373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.962394 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -186.537 Base-Backbone interact. energy: -1.031 local terms energy: -189.079586 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -46.971 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -569.578121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062240 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.866 local terms energy: -159.128123 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -39.453 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -766.633821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.633821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.184940 (E_RNA) where: Base-Base interactions energy: -546.428 where: short stacking energy: -229.322 Base-Backbone interact. energy: -0.033 local terms energy: -220.724012 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -62.423 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -749.502498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.502498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.802890 (E_RNA) where: Base-Base interactions energy: -515.818 where: short stacking energy: -225.584 Base-Backbone interact. energy: -1.021 local terms energy: -232.964406 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -63.618 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -756.315558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.315558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.585536 (E_RNA) where: Base-Base interactions energy: -544.755 where: short stacking energy: -223.408 Base-Backbone interact. energy: 0.028 local terms energy: -211.858296 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -61.181 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -710.305221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.305221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.425189 (E_RNA) where: Base-Base interactions energy: -498.008 where: short stacking energy: -201.445 Base-Backbone interact. energy: -0.163 local terms energy: -212.254486 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -689.548504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.548504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.152305 (E_RNA) where: Base-Base interactions energy: -481.225 where: short stacking energy: -213.954 Base-Backbone interact. energy: 1.920 local terms energy: -210.847129 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -59.393 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -665.828915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.828915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.052962 (E_RNA) where: Base-Base interactions energy: -463.905 where: short stacking energy: -191.695 Base-Backbone interact. energy: -0.613 local terms energy: -201.534918 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.310 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -638.130184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.130184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.486463 (E_RNA) where: Base-Base interactions energy: -447.346 where: short stacking energy: -190.797 Base-Backbone interact. energy: -2.978 local terms energy: -189.162675 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 1.356 (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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -618.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.274751 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.311 local terms energy: -179.108038 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -45.749 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: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -583.663480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957701 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.646 local terms energy: -169.113266 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -44.695 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -601.227640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.227640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659056 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -182.899 Base-Backbone interact. energy: 0.384 local terms energy: -175.806306 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -43.905 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -775.251156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.251156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.355917 (E_RNA) where: Base-Base interactions energy: -556.899 where: short stacking energy: -233.885 Base-Backbone interact. energy: -1.038 local terms energy: -217.419251 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -755.340058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.340058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.814651 (E_RNA) where: Base-Base interactions energy: -534.896 where: short stacking energy: -215.492 Base-Backbone interact. energy: -1.068 local terms energy: -219.850898 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -61.761 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -743.909735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.909735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.299427 (E_RNA) where: Base-Base interactions energy: -507.100 where: short stacking energy: -220.463 Base-Backbone interact. energy: -1.851 local terms energy: -235.348896 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -62.896 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -682.444217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.444217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.494070 (E_RNA) where: Base-Base interactions energy: -480.773 where: short stacking energy: -207.027 Base-Backbone interact. energy: 0.296 local terms energy: -203.017681 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -55.549 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -686.873373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.873373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.625898 (E_RNA) where: Base-Base interactions energy: -490.110 where: short stacking energy: -212.864 Base-Backbone interact. energy: -0.893 local terms energy: -196.622184 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -57.736 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -635.260680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.260680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.161668 (E_RNA) where: Base-Base interactions energy: -461.489 where: short stacking energy: -183.477 Base-Backbone interact. energy: -1.445 local terms energy: -173.227804 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -41.457 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -680.430891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.430891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.979726 (E_RNA) where: Base-Base interactions energy: -487.473 where: short stacking energy: -209.629 Base-Backbone interact. energy: -0.336 local terms energy: -193.170834 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -625.952010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.952010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.417572 (E_RNA) where: Base-Base interactions energy: -454.581 where: short stacking energy: -173.078 Base-Backbone interact. energy: -1.120 local terms energy: -171.716804 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -576.887851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358883 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -162.097 Base-Backbone interact. energy: 0.888 local terms energy: -171.204855 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -38.712 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -593.784959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248031 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -186.086 Base-Backbone interact. energy: -0.662 local terms energy: -173.042811 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -777.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.323659 (E_RNA) where: Base-Base interactions energy: -545.602 where: short stacking energy: -233.623 Base-Backbone interact. energy: -2.267 local terms energy: -229.454956 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -58.683 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -749.743388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.743388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.811587 (E_RNA) where: Base-Base interactions energy: -532.796 where: short stacking energy: -221.257 Base-Backbone interact. energy: -2.727 local terms energy: -214.288681 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -60.169 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -743.175027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.175027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.435888 (E_RNA) where: Base-Base interactions energy: -519.812 where: short stacking energy: -218.557 Base-Backbone interact. energy: -1.770 local terms energy: -221.853953 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -57.680 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: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -697.335649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.335649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391564 (E_RNA) where: Base-Base interactions energy: -500.046 where: short stacking energy: -215.655 Base-Backbone interact. energy: -0.472 local terms energy: -196.873128 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -703.002437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.002437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.935437 (E_RNA) where: Base-Base interactions energy: -488.264 where: short stacking energy: -216.392 Base-Backbone interact. energy: -1.148 local terms energy: -214.523424 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -55.773 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -640.765314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.765314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.575978 (E_RNA) where: Base-Base interactions energy: -460.751 where: short stacking energy: -160.405 Base-Backbone interact. energy: 0.307 local terms energy: -181.131968 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -37.226 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -662.872610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.872610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.165678 (E_RNA) where: Base-Base interactions energy: -462.276 where: short stacking energy: -194.653 Base-Backbone interact. energy: -0.556 local terms energy: -200.333208 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -51.228 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: 384 Temperature: 1.250000 Total energy: -627.258930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.258930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.493577 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.763 local terms energy: -186.236415 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -612.880976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.286412 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -179.704 Base-Backbone interact. energy: 0.841 local terms energy: -180.399614 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -43.455 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -583.771618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.180161 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -174.088 Base-Backbone interact. energy: -1.412 local terms energy: -158.117444 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -780.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.854818 (E_RNA) where: Base-Base interactions energy: -557.004 where: short stacking energy: -219.687 Base-Backbone interact. energy: -1.660 local terms energy: -222.190005 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -58.563 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: 385 Temperature: 0.950000 Total energy: -744.277107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.277107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.501481 (E_RNA) where: Base-Base interactions energy: -524.513 where: short stacking energy: -225.281 Base-Backbone interact. energy: -0.533 local terms energy: -219.455352 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -64.730 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -746.819384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.819384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.968422 (E_RNA) where: Base-Base interactions energy: -525.408 where: short stacking energy: -221.638 Base-Backbone interact. energy: -2.970 local terms energy: -218.589959 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -62.988 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -723.259370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.259370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.368991 (E_RNA) where: Base-Base interactions energy: -502.712 where: short stacking energy: -207.311 Base-Backbone interact. energy: -1.236 local terms energy: -219.421249 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -684.782641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.782641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.183442 (E_RNA) where: Base-Base interactions energy: -479.062 where: short stacking energy: -203.390 Base-Backbone interact. energy: -1.039 local terms energy: -205.082889 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -57.887 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -665.380502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.380502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.148010 (E_RNA) where: Base-Base interactions energy: -467.044 where: short stacking energy: -192.784 Base-Backbone interact. energy: 0.429 local terms energy: -199.532942 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -48.931 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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -631.583285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.951849 (E_RNA) where: Base-Base interactions energy: -458.827 where: short stacking energy: -180.271 Base-Backbone interact. energy: 0.155 local terms energy: -175.279267 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -654.563357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.563357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.667507 (E_RNA) where: Base-Base interactions energy: -467.235 where: short stacking energy: -194.038 Base-Backbone interact. energy: 0.048 local terms energy: -187.480176 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -588.868432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595521 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -174.617 Base-Backbone interact. energy: 1.186 local terms energy: -169.672316 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -42.387 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -552.411206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879477 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -152.890 Base-Backbone interact. energy: 4.770 local terms energy: -159.818508 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -771.468707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.468707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.856953 (E_RNA) where: Base-Base interactions energy: -544.017 where: short stacking energy: -219.213 Base-Backbone interact. energy: 0.178 local terms energy: -228.018636 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -59.479 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -739.228805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.228805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.303492 (E_RNA) where: Base-Base interactions energy: -516.669 where: short stacking energy: -227.660 Base-Backbone interact. energy: 1.603 local terms energy: -225.237837 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 1.075 (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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -749.565441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.565441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.667466 (E_RNA) where: Base-Base interactions energy: -533.588 where: short stacking energy: -225.479 Base-Backbone interact. energy: -0.590 local terms energy: -215.489346 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -61.129 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: 386 Temperature: 1.050000 Total energy: -708.627333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.627333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.856363 (E_RNA) where: Base-Base interactions energy: -518.530 where: short stacking energy: -222.753 Base-Backbone interact. energy: -1.273 local terms energy: -189.053099 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -663.627485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.627485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.653015 (E_RNA) where: Base-Base interactions energy: -469.446 where: short stacking energy: -200.863 Base-Backbone interact. energy: -1.459 local terms energy: -193.747190 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.028 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -659.228454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.228454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.651558 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -183.770 Base-Backbone interact. energy: -1.350 local terms energy: -190.992811 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -54.375 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -634.816448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.816448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.468604 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -173.597 Base-Backbone interact. energy: 1.025 local terms energy: -193.095403 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -42.495 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -619.951257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.951257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.708189 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.410 local terms energy: -184.262900 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -585.905915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622587 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -170.140 Base-Backbone interact. energy: 2.332 local terms energy: -148.420476 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -38.848 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -565.723037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369701 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.937 local terms energy: -161.171874 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -40.861 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -770.117868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.117868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.374895 (E_RNA) where: Base-Base interactions energy: -548.058 where: short stacking energy: -235.910 Base-Backbone interact. energy: -1.944 local terms energy: -220.372947 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -60.865 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -770.788650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.788650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.121861 (E_RNA) where: Base-Base interactions energy: -544.331 where: short stacking energy: -213.412 Base-Backbone interact. energy: -1.174 local terms energy: -225.617475 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -58.775 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -739.870202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.870202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.212526 (E_RNA) where: Base-Base interactions energy: -510.903 where: short stacking energy: -225.774 Base-Backbone interact. energy: -2.124 local terms energy: -227.185735 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -67.886 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -719.408088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.408088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.540493 (E_RNA) where: Base-Base interactions energy: -503.769 where: short stacking energy: -210.717 Base-Backbone interact. energy: -0.908 local terms energy: -214.864020 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -682.394669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.394669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.695882 (E_RNA) where: Base-Base interactions energy: -481.410 where: short stacking energy: -204.317 Base-Backbone interact. energy: -1.218 local terms energy: -201.068075 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -663.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.330239 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -196.162 Base-Backbone interact. energy: -1.797 local terms energy: -188.767666 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -642.000834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.000834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.391644 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -175.190 Base-Backbone interact. energy: -1.397 local terms energy: -198.924301 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -50.989 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -616.751882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.751882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.036812 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -182.393 Base-Backbone interact. energy: -0.643 local terms energy: -189.506927 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -591.483336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636402 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -167.493 Base-Backbone interact. energy: 1.655 local terms energy: -175.184479 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -40.526 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -580.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471612 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -169.978 Base-Backbone interact. energy: -2.209 local terms energy: -163.208433 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -785.060994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.060994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.361457 (E_RNA) where: Base-Base interactions energy: -558.702 where: short stacking energy: -228.608 Base-Backbone interact. energy: -1.853 local terms energy: -224.806698 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -62.095 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -761.288467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.288467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.581536 (E_RNA) where: Base-Base interactions energy: -541.711 where: short stacking energy: -222.650 Base-Backbone interact. energy: -1.124 local terms energy: -218.746069 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -57.841 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -746.156445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.156445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.587751 (E_RNA) where: Base-Base interactions energy: -519.749 where: short stacking energy: -225.317 Base-Backbone interact. energy: -2.409 local terms energy: -224.429247 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -67.440 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -724.378614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.378614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.002370 (E_RNA) where: Base-Base interactions energy: -511.935 where: short stacking energy: -218.538 Base-Backbone interact. energy: -0.205 local terms energy: -213.862468 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -698.017552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.017552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.655699 (E_RNA) where: Base-Base interactions energy: -477.432 where: short stacking energy: -205.915 Base-Backbone interact. energy: -0.193 local terms energy: -221.030378 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -59.567 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: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -675.133350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.133350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.081523 (E_RNA) where: Base-Base interactions energy: -491.216 where: short stacking energy: -197.245 Base-Backbone interact. energy: -1.581 local terms energy: -183.284607 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -658.277014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.277014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.036585 (E_RNA) where: Base-Base interactions energy: -457.209 where: short stacking energy: -196.945 Base-Backbone interact. energy: -0.764 local terms energy: -201.063669 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -58.705 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -641.875732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.875732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.432131 (E_RNA) where: Base-Base interactions energy: -456.402 where: short stacking energy: -187.330 Base-Backbone interact. energy: -1.553 local terms energy: -184.477431 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -53.149 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -611.188418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.211156 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -190.179 Base-Backbone interact. energy: 2.191 local terms energy: -181.496099 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -52.508 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -563.562920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.562920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.441726 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -168.288 Base-Backbone interact. energy: -1.110 local terms energy: -169.366815 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 3.879 (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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -766.771959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.771959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.921874 (E_RNA) where: Base-Base interactions energy: -545.041 where: short stacking energy: -227.802 Base-Backbone interact. energy: -1.803 local terms energy: -220.077651 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -58.398 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -748.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.491483 (E_RNA) where: Base-Base interactions energy: -534.406 where: short stacking energy: -232.053 Base-Backbone interact. energy: -3.474 local terms energy: -211.610895 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -60.527 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -743.992059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.992059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.395193 (E_RNA) where: Base-Base interactions energy: -538.513 where: short stacking energy: -220.672 Base-Backbone interact. energy: -0.735 local terms energy: -205.147254 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -61.009 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -688.019164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.019164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.273442 (E_RNA) where: Base-Base interactions energy: -486.903 where: short stacking energy: -224.040 Base-Backbone interact. energy: -0.770 local terms energy: -200.599882 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -56.315 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: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -686.627417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.627417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.249500 (E_RNA) where: Base-Base interactions energy: -490.978 where: short stacking energy: -223.398 Base-Backbone interact. energy: -1.267 local terms energy: -195.004017 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -60.331 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -689.191672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.191672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.235403 (E_RNA) where: Base-Base interactions energy: -496.922 where: short stacking energy: -211.662 Base-Backbone interact. energy: 0.043 local terms energy: -194.356526 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -646.736656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.736656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.293536 (E_RNA) where: Base-Base interactions energy: -461.420 where: short stacking energy: -188.758 Base-Backbone interact. energy: -1.637 local terms energy: -184.236502 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.003 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -641.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.299341 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -182.921 Base-Backbone interact. energy: -0.036 local terms energy: -201.199645 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -55.310 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -590.272067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692764 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -185.272 Base-Backbone interact. energy: -0.326 local terms energy: -177.037154 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -553.957922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719165 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -162.628 Base-Backbone interact. energy: -2.374 local terms energy: -155.665053 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -768.378823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.378823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.978651 (E_RNA) where: Base-Base interactions energy: -540.415 where: short stacking energy: -216.115 Base-Backbone interact. energy: -1.394 local terms energy: -227.169430 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -61.186 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: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -751.436423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.436423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.595759 (E_RNA) where: Base-Base interactions energy: -528.223 where: short stacking energy: -237.805 Base-Backbone interact. energy: -2.455 local terms energy: -220.917657 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -65.596 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -734.591588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.591588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.070475 (E_RNA) where: Base-Base interactions energy: -528.264 where: short stacking energy: -221.110 Base-Backbone interact. energy: -0.849 local terms energy: -205.957856 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -56.491 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -674.142992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.142992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.293175 (E_RNA) where: Base-Base interactions energy: -487.572 where: short stacking energy: -200.829 Base-Backbone interact. energy: -2.565 local terms energy: -184.156101 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.353 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -686.629905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.629905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.916546 (E_RNA) where: Base-Base interactions energy: -478.323 where: short stacking energy: -194.888 Base-Backbone interact. energy: -0.446 local terms energy: -208.148193 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -57.135 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -656.788911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.788911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.146455 (E_RNA) where: Base-Base interactions energy: -473.258 where: short stacking energy: -193.854 Base-Backbone interact. energy: -0.964 local terms energy: -182.924268 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -51.736 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -640.807729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.807729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.148306 (E_RNA) where: Base-Base interactions energy: -456.638 where: short stacking energy: -189.046 Base-Backbone interact. energy: -0.453 local terms energy: -184.057737 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -49.080 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -634.481304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.481304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.771988 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -190.384 Base-Backbone interact. energy: -1.262 local terms energy: -188.868376 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -51.244 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -569.768429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806085 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -165.450 Base-Backbone interact. energy: 2.762 local terms energy: -164.904412 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -28.531 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -581.942514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358495 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.680 local terms energy: -173.331353 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -41.824 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -772.794095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.794095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.372301 (E_RNA) where: Base-Base interactions energy: -544.026 where: short stacking energy: -227.827 Base-Backbone interact. energy: -1.096 local terms energy: -228.250681 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -769.078948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.078948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.580208 (E_RNA) where: Base-Base interactions energy: -545.004 where: short stacking energy: -222.756 Base-Backbone interact. energy: -0.712 local terms energy: -223.863964 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -58.743 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -736.785775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.785775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.123259 (E_RNA) where: Base-Base interactions energy: -520.079 where: short stacking energy: -211.912 Base-Backbone interact. energy: -0.097 local terms energy: -216.946984 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -55.528 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -703.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.723253 (E_RNA) where: Base-Base interactions energy: -495.031 where: short stacking energy: -198.057 Base-Backbone interact. energy: -1.957 local terms energy: -206.734846 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -695.346761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.346761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.580039 (E_RNA) where: Base-Base interactions energy: -494.767 where: short stacking energy: -212.299 Base-Backbone interact. energy: -0.429 local terms energy: -201.384095 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -641.095631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.095631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.938326 (E_RNA) where: Base-Base interactions energy: -455.446 where: short stacking energy: -192.777 Base-Backbone interact. energy: -0.385 local terms energy: -186.107532 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -637.632304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.632304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.407439 (E_RNA) where: Base-Base interactions energy: -450.017 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.254 local terms energy: -188.136031 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.111 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -623.896969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.896969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.169223 (E_RNA) where: Base-Base interactions energy: -449.720 where: short stacking energy: -188.610 Base-Backbone interact. energy: -1.296 local terms energy: -173.153975 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.862 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -620.687228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.687228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.497111 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -187.480 Base-Backbone interact. energy: -1.412 local terms energy: -183.031501 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -50.066 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -596.347452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962214 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -182.278 Base-Backbone interact. energy: -0.128 local terms energy: -174.961686 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -42.527 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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -766.448863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.448863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.513151 (E_RNA) where: Base-Base interactions energy: -545.498 where: short stacking energy: -226.277 Base-Backbone interact. energy: -0.112 local terms energy: -220.902615 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -756.099123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.099123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.287407 (E_RNA) where: Base-Base interactions energy: -543.186 where: short stacking energy: -208.344 Base-Backbone interact. energy: -0.291 local terms energy: -212.810060 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -55.337 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -719.030809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.030809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.903460 (E_RNA) where: Base-Base interactions energy: -504.234 where: short stacking energy: -218.834 Base-Backbone interact. energy: -0.651 local terms energy: -215.018618 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 0.873 (S_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: 392 Temperature: 1.050000 Total energy: -730.540983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.540983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.248593 (E_RNA) where: Base-Base interactions energy: -504.705 where: short stacking energy: -215.839 Base-Backbone interact. energy: -0.259 local terms energy: -226.284869 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -59.008 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -686.518273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.518273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.205470 (E_RNA) where: Base-Base interactions energy: -484.558 where: short stacking energy: -202.153 Base-Backbone interact. energy: -1.896 local terms energy: -200.751544 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -52.989 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -633.640312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.640312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.444589 (E_RNA) where: Base-Base interactions energy: -452.460 where: short stacking energy: -183.376 Base-Backbone interact. energy: -0.931 local terms energy: -182.053567 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -645.308481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.308481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.629824 (E_RNA) where: Base-Base interactions energy: -464.706 where: short stacking energy: -189.598 Base-Backbone interact. energy: -0.641 local terms energy: -180.282480 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -634.167756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.167756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.564873 (E_RNA) where: Base-Base interactions energy: -456.977 where: short stacking energy: -178.363 Base-Backbone interact. energy: 0.804 local terms energy: -178.391850 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.933 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -626.474149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.474149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.228980 (E_RNA) where: Base-Base interactions energy: -449.075 where: short stacking energy: -186.370 Base-Backbone interact. energy: -1.195 local terms energy: -176.959336 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.849 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -596.589741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644450 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -177.829 Base-Backbone interact. energy: -0.097 local terms energy: -158.042095 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -42.925 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -776.652086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.652086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.830041 (E_RNA) where: Base-Base interactions energy: -560.447 where: short stacking energy: -226.340 Base-Backbone interact. energy: -0.730 local terms energy: -215.652587 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -59.725 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -735.574309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.574309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.697121 (E_RNA) where: Base-Base interactions energy: -507.044 where: short stacking energy: -204.778 Base-Backbone interact. energy: -1.517 local terms energy: -228.135321 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -55.794 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: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -737.835041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.835041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.986018 (E_RNA) where: Base-Base interactions energy: -519.832 where: short stacking energy: -210.748 Base-Backbone interact. energy: -0.393 local terms energy: -217.761592 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -716.670353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.670353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.142690 (E_RNA) where: Base-Base interactions energy: -491.245 where: short stacking energy: -216.247 Base-Backbone interact. energy: -0.453 local terms energy: -225.444873 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -63.087 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: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -684.134303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.134303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.575949 (E_RNA) where: Base-Base interactions energy: -499.828 where: short stacking energy: -194.632 Base-Backbone interact. energy: -2.673 local terms energy: -182.075058 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -44.571 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -664.028303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.028303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.430095 (E_RNA) where: Base-Base interactions energy: -477.687 where: short stacking energy: -181.592 Base-Backbone interact. energy: -1.995 local terms energy: -184.748695 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -44.945 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -636.216973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.216973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.572288 (E_RNA) where: Base-Base interactions energy: -454.214 where: short stacking energy: -186.791 Base-Backbone interact. energy: -2.513 local terms energy: -179.845121 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -45.493 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -615.833553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.408146 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -179.264 Base-Backbone interact. energy: -0.140 local terms energy: -198.089610 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.077 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: 393 Temperature: 1.300000 Total energy: -621.435714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.435714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.870831 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -190.410 Base-Backbone interact. energy: 0.981 local terms energy: -178.729158 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -46.167 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -582.782542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699078 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.604 local terms energy: -165.259852 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.514 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -774.207531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.207531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.272592 (E_RNA) where: Base-Base interactions energy: -544.069 where: short stacking energy: -237.078 Base-Backbone interact. energy: -0.377 local terms energy: -229.826710 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -743.474324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.474324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.885658 (E_RNA) where: Base-Base interactions energy: -519.952 where: short stacking energy: -218.453 Base-Backbone interact. energy: -0.748 local terms energy: -223.186302 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -55.812 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: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -739.111009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.111009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.277684 (E_RNA) where: Base-Base interactions energy: -516.060 where: short stacking energy: -187.790 Base-Backbone interact. energy: -1.725 local terms energy: -221.492449 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -57.476 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: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -709.980570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.697305 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -205.770 Base-Backbone interact. energy: 0.647 local terms energy: -206.143509 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -52.107 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -676.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.560039 (E_RNA) where: Base-Base interactions energy: -476.369 where: short stacking energy: -205.502 Base-Backbone interact. energy: -0.475 local terms energy: -200.716339 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -53.555 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -671.923564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.923564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.554677 (E_RNA) where: Base-Base interactions energy: -472.937 where: short stacking energy: -207.284 Base-Backbone interact. energy: -0.194 local terms energy: -199.424146 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.631 (S_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: 394 Temperature: 1.200000 Total energy: -670.796076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.796076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.265426 (E_RNA) where: Base-Base interactions energy: -467.630 where: short stacking energy: -188.858 Base-Backbone interact. energy: -0.316 local terms energy: -203.319684 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -53.076 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -625.556562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.556562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.879399 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.188 local terms energy: -182.914492 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -45.028 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -564.571330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921340 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.563 local terms energy: -145.116172 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -582.202760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987914 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -167.225 Base-Backbone interact. energy: 0.625 local terms energy: -162.613389 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.228 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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -785.192832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.192832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.311698 (E_RNA) where: Base-Base interactions energy: -554.010 where: short stacking energy: -220.522 Base-Backbone interact. energy: -1.024 local terms energy: -230.277070 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -61.814 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -757.610502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.610502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.916412 (E_RNA) where: Base-Base interactions energy: -538.572 where: short stacking energy: -229.496 Base-Backbone interact. energy: -0.534 local terms energy: -218.809586 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -60.864 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -731.111966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.111966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.226922 (E_RNA) where: Base-Base interactions energy: -506.803 where: short stacking energy: -216.008 Base-Backbone interact. energy: -0.435 local terms energy: -223.989135 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -720.668812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.668812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.011022 (E_RNA) where: Base-Base interactions energy: -506.393 where: short stacking energy: -222.319 Base-Backbone interact. energy: -0.511 local terms energy: -214.106666 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -60.015 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -688.054160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.054160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.454753 (E_RNA) where: Base-Base interactions energy: -481.194 where: short stacking energy: -200.067 Base-Backbone interact. energy: -1.416 local terms energy: -205.844944 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -47.349 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -689.639958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.639958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.098529 (E_RNA) where: Base-Base interactions energy: -484.963 where: short stacking energy: -188.406 Base-Backbone interact. energy: -2.101 local terms energy: -203.034630 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -54.326 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -654.002207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.002207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.267046 (E_RNA) where: Base-Base interactions energy: -486.679 where: short stacking energy: -196.924 Base-Backbone interact. energy: -0.942 local terms energy: -166.645956 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.484 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -627.499708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.024795 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -199.612 Base-Backbone interact. energy: -1.132 local terms energy: -182.523264 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.972 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -596.512320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804051 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -168.744 Base-Backbone interact. energy: 1.139 local terms energy: -164.236416 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -35.060 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -567.920116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784585 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.575 local terms energy: -141.359026 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -757.726124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.726124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.852927 (E_RNA) where: Base-Base interactions energy: -526.698 where: short stacking energy: -208.825 Base-Backbone interact. energy: -1.345 local terms energy: -229.809878 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -769.076606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.076606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.115890 (E_RNA) where: Base-Base interactions energy: -547.642 where: short stacking energy: -228.808 Base-Backbone interact. energy: -0.689 local terms energy: -220.784710 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -734.623289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.623289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.215089 (E_RNA) where: Base-Base interactions energy: -510.521 where: short stacking energy: -236.286 Base-Backbone interact. energy: -0.127 local terms energy: -224.566980 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -67.920 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -729.517446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.517446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.644801 (E_RNA) where: Base-Base interactions energy: -511.607 where: short stacking energy: -205.290 Base-Backbone interact. energy: -0.601 local terms energy: -217.436255 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -59.894 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -699.600718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.600718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.463072 (E_RNA) where: Base-Base interactions energy: -500.114 where: short stacking energy: -212.874 Base-Backbone interact. energy: 0.599 local terms energy: -200.948040 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -56.581 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -665.323332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.323332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.912981 (E_RNA) where: Base-Base interactions energy: -469.117 where: short stacking energy: -188.950 Base-Backbone interact. energy: -1.288 local terms energy: -195.507485 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -52.414 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -646.007148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.007148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.655412 (E_RNA) where: Base-Base interactions energy: -471.624 where: short stacking energy: -196.047 Base-Backbone interact. energy: -0.231 local terms energy: -174.800471 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -656.999032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.999032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.589488 (E_RNA) where: Base-Base interactions energy: -464.953 where: short stacking energy: -197.562 Base-Backbone interact. energy: -0.165 local terms energy: -192.471233 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -54.311 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -604.544172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.258762 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -183.324 Base-Backbone interact. energy: -0.966 local terms energy: -165.679467 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -40.864 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -583.523377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.523377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116946 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -155.508 Base-Backbone interact. energy: 1.243 local terms energy: -178.972049 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -41.216 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -755.538114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.538114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.919483 (E_RNA) where: Base-Base interactions energy: -526.378 where: short stacking energy: -229.280 Base-Backbone interact. energy: -1.983 local terms energy: -227.558229 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -63.638 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -742.822899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.822899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.392259 (E_RNA) where: Base-Base interactions energy: -515.331 where: short stacking energy: -231.751 Base-Backbone interact. energy: 0.485 local terms energy: -228.546117 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -65.963 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -747.678072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.678072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.233251 (E_RNA) where: Base-Base interactions energy: -526.250 where: short stacking energy: -230.140 Base-Backbone interact. energy: -0.969 local terms energy: -221.013908 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -63.173 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -733.676572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.676572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.319018 (E_RNA) where: Base-Base interactions energy: -514.986 where: short stacking energy: -230.366 Base-Backbone interact. energy: -0.370 local terms energy: -218.963282 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -66.530 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: 397 Temperature: 1.100000 Total energy: -701.950753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.150336 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -197.320 Base-Backbone interact. energy: -1.774 local terms energy: -217.369329 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -60.074 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -648.065132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.065132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.206960 (E_RNA) where: Base-Base interactions energy: -455.294 where: short stacking energy: -188.931 Base-Backbone interact. energy: -0.651 local terms energy: -193.261437 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -55.197 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -639.784281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.784281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.520884 (E_RNA) where: Base-Base interactions energy: -453.908 where: short stacking energy: -179.550 Base-Backbone interact. energy: 2.109 local terms energy: -188.721562 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -628.156692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.156692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.553646 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -186.532 Base-Backbone interact. energy: -2.115 local terms energy: -192.198974 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.060 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: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -619.963101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.963101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.157269 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -172.300 Base-Backbone interact. energy: -2.447 local terms energy: -174.291068 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -556.884567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703250 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.844 local terms energy: -145.495769 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -37.950 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -753.140272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.140272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.554592 (E_RNA) where: Base-Base interactions energy: -525.556 where: short stacking energy: -232.167 Base-Backbone interact. energy: -1.762 local terms energy: -226.236609 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -61.259 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -758.324167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.324167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.907973 (E_RNA) where: Base-Base interactions energy: -527.409 where: short stacking energy: -244.508 Base-Backbone interact. energy: -0.717 local terms energy: -230.782339 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -64.943 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -729.364276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.364276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.511441 (E_RNA) where: Base-Base interactions energy: -500.118 where: short stacking energy: -223.477 Base-Backbone interact. energy: -1.296 local terms energy: -229.097596 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -62.779 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -721.146959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.146959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.432733 (E_RNA) where: Base-Base interactions energy: -525.000 where: short stacking energy: -217.796 Base-Backbone interact. energy: 1.251 local terms energy: -197.683911 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -57.347 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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -671.336639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.336639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.457191 (E_RNA) where: Base-Base interactions energy: -477.056 where: short stacking energy: -198.440 Base-Backbone interact. energy: -1.040 local terms energy: -193.361194 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -51.668 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -676.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.551129 (E_RNA) where: Base-Base interactions energy: -484.521 where: short stacking energy: -215.687 Base-Backbone interact. energy: -0.741 local terms energy: -192.288478 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -55.321 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -666.661264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.661264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.796061 (E_RNA) where: Base-Base interactions energy: -473.026 where: short stacking energy: -200.657 Base-Backbone interact. energy: -1.241 local terms energy: -192.528981 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -56.802 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -633.952656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.952656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.431339 (E_RNA) where: Base-Base interactions energy: -453.110 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.511 local terms energy: -182.809958 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -639.871985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.871985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.529175 (E_RNA) where: Base-Base interactions energy: -460.560 where: short stacking energy: -197.524 Base-Backbone interact. energy: 2.292 local terms energy: -183.261744 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.029 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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -566.009944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.009944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239344 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.242 local terms energy: -155.650111 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -38.836 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -749.768136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.768136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.285980 (E_RNA) where: Base-Base interactions energy: -526.429 where: short stacking energy: -228.522 Base-Backbone interact. energy: 0.062 local terms energy: -223.919009 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -54.975 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: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -758.656301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.656301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.952481 (E_RNA) where: Base-Base interactions energy: -528.830 where: short stacking energy: -233.270 Base-Backbone interact. energy: -1.513 local terms energy: -228.609429 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -60.585 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -725.901758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.901758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.057949 (E_RNA) where: Base-Base interactions energy: -515.787 where: short stacking energy: -218.188 Base-Backbone interact. energy: -0.542 local terms energy: -209.729062 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -722.021185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.021185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.478934 (E_RNA) where: Base-Base interactions energy: -516.314 where: short stacking energy: -221.834 Base-Backbone interact. energy: -3.829 local terms energy: -202.335892 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -63.536 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -673.893232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.893232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.145324 (E_RNA) where: Base-Base interactions energy: -491.263 where: short stacking energy: -205.810 Base-Backbone interact. energy: -1.177 local terms energy: -181.705155 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.022 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: 399 Temperature: 1.150000 Total energy: -662.868100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.868100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.306802 (E_RNA) where: Base-Base interactions energy: -457.794 where: short stacking energy: -183.898 Base-Backbone interact. energy: -1.030 local terms energy: -204.483438 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -54.560 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -677.401162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.401162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.848083 (E_RNA) where: Base-Base interactions energy: -465.111 where: short stacking energy: -208.934 Base-Backbone interact. energy: -0.726 local terms energy: -212.011058 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -61.954 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: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -628.480072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.480072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.597959 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -188.416 Base-Backbone interact. energy: -1.276 local terms energy: -191.190597 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -618.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.998985 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -193.351 Base-Backbone interact. energy: 0.362 local terms energy: -181.078183 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.294 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -562.402804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475855 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -163.186 Base-Backbone interact. energy: -1.080 local terms energy: -170.355435 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -771.202286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.202286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.725532 (E_RNA) where: Base-Base interactions energy: -544.015 where: short stacking energy: -228.797 Base-Backbone interact. energy: -0.213 local terms energy: -227.497906 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -61.855 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -720.739345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.739345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.792575 (E_RNA) where: Base-Base interactions energy: -504.974 where: short stacking energy: -220.753 Base-Backbone interact. energy: -0.875 local terms energy: -214.943200 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -723.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.489451 (E_RNA) where: Base-Base interactions energy: -509.165 where: short stacking energy: -215.529 Base-Backbone interact. energy: -0.587 local terms energy: -213.736929 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -715.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.848190 (E_RNA) where: Base-Base interactions energy: -498.169 where: short stacking energy: -211.061 Base-Backbone interact. energy: 0.121 local terms energy: -217.800135 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -63.780 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -683.224264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.224264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.470486 (E_RNA) where: Base-Base interactions energy: -482.736 where: short stacking energy: -203.181 Base-Backbone interact. energy: 2.197 local terms energy: -202.931244 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.155 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -645.609022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.609022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.236839 (E_RNA) where: Base-Base interactions energy: -465.004 where: short stacking energy: -193.612 Base-Backbone interact. energy: -0.714 local terms energy: -181.519003 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -675.456756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.456756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.043967 (E_RNA) where: Base-Base interactions energy: -486.525 where: short stacking energy: -197.984 Base-Backbone interact. energy: -0.243 local terms energy: -189.276417 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -52.539 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: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -625.542874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.542874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.751754 (E_RNA) where: Base-Base interactions energy: -450.769 where: short stacking energy: -195.018 Base-Backbone interact. energy: -0.728 local terms energy: -174.254579 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -47.321 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -586.461999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398189 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -173.537 Base-Backbone interact. energy: -1.416 local terms energy: -164.084785 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -563.526575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.853585 (E_RNA) where: Base-Base interactions energy: -387.768 where: short stacking energy: -144.330 Base-Backbone interact. energy: -3.123 local terms energy: -174.962568 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -777.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.233178 (E_RNA) where: Base-Base interactions energy: -541.715 where: short stacking energy: -229.788 Base-Backbone interact. energy: -0.629 local terms energy: -236.889419 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -60.335 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -745.358170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.358170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.719300 (E_RNA) where: Base-Base interactions energy: -519.599 where: short stacking energy: -210.690 Base-Backbone interact. energy: 1.399 local terms energy: -227.518807 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -63.096 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -711.927097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.927097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.683739 (E_RNA) where: Base-Base interactions energy: -492.682 where: short stacking energy: -207.381 Base-Backbone interact. energy: 0.003 local terms energy: -220.004679 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.757 (S_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: 401 Temperature: 1.050000 Total energy: -699.179942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.179942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.451455 (E_RNA) where: Base-Base interactions energy: -488.921 where: short stacking energy: -207.160 Base-Backbone interact. energy: -4.962 local terms energy: -205.568133 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -692.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.179692 (E_RNA) where: Base-Base interactions energy: -488.141 where: short stacking energy: -199.325 Base-Backbone interact. energy: -0.806 local terms energy: -204.232904 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -53.362 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -662.793082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.793082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.237850 (E_RNA) where: Base-Base interactions energy: -456.139 where: short stacking energy: -196.764 Base-Backbone interact. energy: -1.353 local terms energy: -205.745449 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -51.907 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -664.586666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.586666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.766169 (E_RNA) where: Base-Base interactions energy: -476.838 where: short stacking energy: -208.425 Base-Backbone interact. energy: -0.116 local terms energy: -188.812515 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -641.289563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.289563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.665088 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -187.993 Base-Backbone interact. energy: -0.319 local terms energy: -199.240677 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -55.510 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -577.439810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147078 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.865 local terms energy: -159.905237 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 4.707 (S_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: 401 Temperature: 1.350000 Total energy: -593.932661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.932661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736037 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -187.211 Base-Backbone interact. energy: -1.404 local terms energy: -168.782141 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.255 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -774.566953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.566953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.445957 (E_RNA) where: Base-Base interactions energy: -541.374 where: short stacking energy: -228.980 Base-Backbone interact. energy: -1.569 local terms energy: -233.503154 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -64.412 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -741.228319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.228319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.428143 (E_RNA) where: Base-Base interactions energy: -525.116 where: short stacking energy: -207.751 Base-Backbone interact. energy: -1.950 local terms energy: -214.362256 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -53.429 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -733.624132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.624132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.735735 (E_RNA) where: Base-Base interactions energy: -524.261 where: short stacking energy: -220.789 Base-Backbone interact. energy: -2.010 local terms energy: -207.464853 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -724.102767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.102767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.518748 (E_RNA) where: Base-Base interactions energy: -512.983 where: short stacking energy: -224.882 Base-Backbone interact. energy: 1.735 local terms energy: -213.270035 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -59.768 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: 402 Temperature: 1.100000 Total energy: -695.126983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.126983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.692345 (E_RNA) where: Base-Base interactions energy: -488.679 where: short stacking energy: -196.264 Base-Backbone interact. energy: -2.894 local terms energy: -204.119405 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -51.482 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -668.336617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.336617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.995768 (E_RNA) where: Base-Base interactions energy: -467.682 where: short stacking energy: -190.350 Base-Backbone interact. energy: -1.021 local terms energy: -200.293187 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -51.003 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -645.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.279529 (E_RNA) where: Base-Base interactions energy: -462.394 where: short stacking energy: -201.240 Base-Backbone interact. energy: 2.715 local terms energy: -187.600152 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -53.888 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: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -628.404821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.404821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.249206 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -183.671 Base-Backbone interact. energy: -0.919 local terms energy: -181.381428 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -48.519 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -609.435742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059110 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.462 local terms energy: -175.909020 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -42.569 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -588.495117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195850 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.672 local terms energy: -166.960732 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -40.643 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -776.923937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.923937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.736753 (E_RNA) where: Base-Base interactions energy: -562.217 where: short stacking energy: -242.661 Base-Backbone interact. energy: 1.082 local terms energy: -216.601504 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -65.211 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -743.769947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.769947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.996490 (E_RNA) where: Base-Base interactions energy: -523.518 where: short stacking energy: -231.307 Base-Backbone interact. energy: -0.117 local terms energy: -220.361227 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -66.447 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -757.484594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.484594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.633807 (E_RNA) where: Base-Base interactions energy: -533.721 where: short stacking energy: -224.035 Base-Backbone interact. energy: -0.372 local terms energy: -223.541553 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -64.380 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: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -698.841783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.841783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.375382 (E_RNA) where: Base-Base interactions energy: -489.918 where: short stacking energy: -201.675 Base-Backbone interact. energy: -1.770 local terms energy: -208.687904 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -689.820406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.820406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.387534 (E_RNA) where: Base-Base interactions energy: -494.590 where: short stacking energy: -216.171 Base-Backbone interact. energy: -0.739 local terms energy: -195.058149 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -56.709 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: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -669.338993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.338993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.649847 (E_RNA) where: Base-Base interactions energy: -481.450 where: short stacking energy: -208.090 Base-Backbone interact. energy: -0.870 local terms energy: -187.329719 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -52.085 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -629.885574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.885574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.451123 (E_RNA) where: Base-Base interactions energy: -457.549 where: short stacking energy: -192.412 Base-Backbone interact. energy: -0.715 local terms energy: -172.187811 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -51.820 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -615.362499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.362499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.307714 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -184.839 Base-Backbone interact. energy: -1.453 local terms energy: -173.556767 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -47.113 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -611.170409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.170409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449372 (E_RNA) where: Base-Base interactions energy: -450.955 where: short stacking energy: -176.847 Base-Backbone interact. energy: -0.082 local terms energy: -160.412412 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -588.932369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246332 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -167.942 Base-Backbone interact. energy: 0.005 local terms energy: -168.114816 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -42.534 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -750.688762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.688762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.374629 (E_RNA) where: Base-Base interactions energy: -521.414 where: short stacking energy: -235.686 Base-Backbone interact. energy: -0.841 local terms energy: -229.119143 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -64.348 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -766.339959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.339959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.648853 (E_RNA) where: Base-Base interactions energy: -540.623 where: short stacking energy: -234.214 Base-Backbone interact. energy: -1.239 local terms energy: -225.787218 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -62.873 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -748.038586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.038586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.554262 (E_RNA) where: Base-Base interactions energy: -531.615 where: short stacking energy: -225.463 Base-Backbone interact. energy: 0.040 local terms energy: -216.979226 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -62.097 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -690.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.948767 (E_RNA) where: Base-Base interactions energy: -491.009 where: short stacking energy: -204.067 Base-Backbone interact. energy: -1.743 local terms energy: -198.196824 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -53.700 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -684.427398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.427398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.123236 (E_RNA) where: Base-Base interactions energy: -487.107 where: short stacking energy: -205.707 Base-Backbone interact. energy: -1.024 local terms energy: -197.991782 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.794 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: 404 Temperature: 1.150000 Total energy: -660.902502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.902502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.078189 (E_RNA) where: Base-Base interactions energy: -475.814 where: short stacking energy: -194.770 Base-Backbone interact. energy: 0.314 local terms energy: -185.578294 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -685.660304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.660304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.903986 (E_RNA) where: Base-Base interactions energy: -494.684 where: short stacking energy: -215.032 Base-Backbone interact. energy: -0.322 local terms energy: -190.897235 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -59.220 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -644.907896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.907896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.419596 (E_RNA) where: Base-Base interactions energy: -458.833 where: short stacking energy: -185.948 Base-Backbone interact. energy: -0.894 local terms energy: -188.691897 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -581.006647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434235 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -164.802 Base-Backbone interact. energy: -1.848 local terms energy: -169.378666 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -39.535 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -558.910614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349535 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.463 local terms energy: -149.194785 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -28.801 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -756.197282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.197282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.910640 (E_RNA) where: Base-Base interactions energy: -538.908 where: short stacking energy: -235.350 Base-Backbone interact. energy: -1.301 local terms energy: -216.701046 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -62.644 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -753.196817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.196817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.682474 (E_RNA) where: Base-Base interactions energy: -532.591 where: short stacking energy: -224.341 Base-Backbone interact. energy: 0.317 local terms energy: -222.409166 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -742.068753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.068753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.191028 (E_RNA) where: Base-Base interactions energy: -525.274 where: short stacking energy: -223.346 Base-Backbone interact. energy: -1.848 local terms energy: -215.068157 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -716.370361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.370361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.697196 (E_RNA) where: Base-Base interactions energy: -502.637 where: short stacking energy: -208.247 Base-Backbone interact. energy: -1.914 local terms energy: -212.146138 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -50.676 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -699.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.039871 (E_RNA) where: Base-Base interactions energy: -485.402 where: short stacking energy: -198.172 Base-Backbone interact. energy: -0.623 local terms energy: -214.014790 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -53.131 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -667.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.485133 (E_RNA) where: Base-Base interactions energy: -470.312 where: short stacking energy: -188.867 Base-Backbone interact. energy: -1.584 local terms energy: -195.588650 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -53.388 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -644.870538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.870538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.618327 (E_RNA) where: Base-Base interactions energy: -471.252 where: short stacking energy: -201.637 Base-Backbone interact. energy: 0.540 local terms energy: -176.906995 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -638.455166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.455166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.639074 (E_RNA) where: Base-Base interactions energy: -475.940 where: short stacking energy: -192.952 Base-Backbone interact. energy: -0.905 local terms energy: -164.793809 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -591.887812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403446 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -168.718 Base-Backbone interact. energy: -2.069 local terms energy: -184.537347 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.666 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -569.807678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298768 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -160.174 Base-Backbone interact. energy: 0.421 local terms energy: -177.358960 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -42.784 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -779.489193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.489193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.764076 (E_RNA) where: Base-Base interactions energy: -554.742 where: short stacking energy: -227.915 Base-Backbone interact. energy: 0.103 local terms energy: -225.125401 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -62.582 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -751.093377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.093377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.736250 (E_RNA) where: Base-Base interactions energy: -532.853 where: short stacking energy: -227.226 Base-Backbone interact. energy: -2.615 local terms energy: -216.267909 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -60.093 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -733.482501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.482501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.886029 (E_RNA) where: Base-Base interactions energy: -514.986 where: short stacking energy: -221.864 Base-Backbone interact. energy: -1.330 local terms energy: -217.569662 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -59.648 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -708.543102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.543102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.801268 (E_RNA) where: Base-Base interactions energy: -497.735 where: short stacking energy: -222.980 Base-Backbone interact. energy: -0.520 local terms energy: -210.546813 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -670.175986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.175986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.352158 (E_RNA) where: Base-Base interactions energy: -461.830 where: short stacking energy: -196.716 Base-Backbone interact. energy: -0.489 local terms energy: -209.032982 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -666.484244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.484244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.132989 (E_RNA) where: Base-Base interactions energy: -475.369 where: short stacking energy: -197.847 Base-Backbone interact. energy: -0.705 local terms energy: -191.059120 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -49.345 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: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -636.527702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.527702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.686057 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.437 local terms energy: -184.123249 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -43.626 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -649.466627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.466627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.698846 (E_RNA) where: Base-Base interactions energy: -486.356 where: short stacking energy: -182.507 Base-Backbone interact. energy: -0.674 local terms energy: -162.668551 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -602.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014383 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -175.954 Base-Backbone interact. energy: -0.652 local terms energy: -169.929801 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -587.884447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.431081 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.393 local terms energy: -164.305499 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -36.247 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: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -761.074945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.074945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.315961 (E_RNA) where: Base-Base interactions energy: -541.193 where: short stacking energy: -223.775 Base-Backbone interact. energy: -1.651 local terms energy: -218.472728 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -56.269 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -753.166743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.166743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.385388 (E_RNA) where: Base-Base interactions energy: -523.201 where: short stacking energy: -235.260 Base-Backbone interact. energy: -0.842 local terms energy: -229.342011 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -734.314740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.314740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.006923 (E_RNA) where: Base-Base interactions energy: -531.896 where: short stacking energy: -216.537 Base-Backbone interact. energy: 0.249 local terms energy: -204.359756 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -710.885749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.885749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.196487 (E_RNA) where: Base-Base interactions energy: -504.713 where: short stacking energy: -191.310 Base-Backbone interact. energy: -1.318 local terms energy: -205.166147 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -57.532 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -688.569699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.569699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.093739 (E_RNA) where: Base-Base interactions energy: -485.859 where: short stacking energy: -210.797 Base-Backbone interact. energy: 0.292 local terms energy: -203.527419 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -59.248 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -661.668773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.668773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.234455 (E_RNA) where: Base-Base interactions energy: -453.555 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.736 local terms energy: -207.943357 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -46.876 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -678.189238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.189238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.448322 (E_RNA) where: Base-Base interactions energy: -482.768 where: short stacking energy: -200.741 Base-Backbone interact. energy: 1.167 local terms energy: -196.847924 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -587.497633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299379 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.260 local terms energy: -176.312875 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -590.929219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659575 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.927 local terms energy: -166.403191 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.755 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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -581.862278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892858 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -167.154 Base-Backbone interact. energy: 0.709 local terms energy: -174.058244 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -44.072 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -757.095094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.095094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.299937 (E_RNA) where: Base-Base interactions energy: -523.913 where: short stacking energy: -225.274 Base-Backbone interact. energy: -0.063 local terms energy: -233.323932 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -64.272 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -742.395643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.395643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.147306 (E_RNA) where: Base-Base interactions energy: -538.215 where: short stacking energy: -213.488 Base-Backbone interact. energy: -1.073 local terms energy: -203.859030 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -56.507 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -743.239819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.239819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.658840 (E_RNA) where: Base-Base interactions energy: -539.146 where: short stacking energy: -226.824 Base-Backbone interact. energy: 1.571 local terms energy: -207.084081 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -716.785089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.785089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.333084 (E_RNA) where: Base-Base interactions energy: -515.032 where: short stacking energy: -204.424 Base-Backbone interact. energy: -0.946 local terms energy: -201.354767 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -55.234 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: 408 Temperature: 1.100000 Total energy: -689.550600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.550600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.530797 (E_RNA) where: Base-Base interactions energy: -483.682 where: short stacking energy: -199.658 Base-Backbone interact. energy: -0.556 local terms energy: -206.293052 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -57.481 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -660.890427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.890427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.310916 (E_RNA) where: Base-Base interactions energy: -467.867 where: short stacking energy: -199.422 Base-Backbone interact. energy: 0.081 local terms energy: -193.525213 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -684.494169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.494169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.879928 (E_RNA) where: Base-Base interactions energy: -492.955 where: short stacking energy: -187.860 Base-Backbone interact. energy: -0.601 local terms energy: -191.324430 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -55.580 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -605.383592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.383592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372643 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -191.442 Base-Backbone interact. energy: -0.212 local terms energy: -186.972185 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -45.013 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -631.515331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.515331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.114804 (E_RNA) where: Base-Base interactions energy: -457.817 where: short stacking energy: -192.007 Base-Backbone interact. energy: -0.590 local terms energy: -173.708380 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -52.328 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -609.961153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567238 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -183.442 Base-Backbone interact. energy: -0.051 local terms energy: -183.194288 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.298 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -764.548934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.548934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.721345 (E_RNA) where: Base-Base interactions energy: -542.180 where: short stacking energy: -218.991 Base-Backbone interact. energy: -2.765 local terms energy: -219.776110 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -751.839812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.839812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.641368 (E_RNA) where: Base-Base interactions energy: -539.154 where: short stacking energy: -220.676 Base-Backbone interact. energy: -1.308 local terms energy: -212.179215 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -62.444 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -732.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.502858 (E_RNA) where: Base-Base interactions energy: -520.599 where: short stacking energy: -203.104 Base-Backbone interact. energy: -0.766 local terms energy: -211.137807 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -50.621 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -694.024937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.024937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.277193 (E_RNA) where: Base-Base interactions energy: -500.942 where: short stacking energy: -222.761 Base-Backbone interact. energy: -0.805 local terms energy: -192.530062 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -60.877 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -676.716465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.716465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.854453 (E_RNA) where: Base-Base interactions energy: -488.830 where: short stacking energy: -197.892 Base-Backbone interact. energy: -0.402 local terms energy: -187.621884 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -52.504 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -660.688805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.688805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.199499 (E_RNA) where: Base-Base interactions energy: -466.433 where: short stacking energy: -191.379 Base-Backbone interact. energy: -1.666 local terms energy: -193.100081 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -51.881 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -672.317507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.317507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.077404 (E_RNA) where: Base-Base interactions energy: -480.057 where: short stacking energy: -216.672 Base-Backbone interact. energy: -1.061 local terms energy: -193.959142 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -634.388952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.388952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.678507 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.663 local terms energy: -199.247169 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -46.665 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: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -576.015241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.015241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.334960 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -166.135 Base-Backbone interact. energy: 2.069 local terms energy: -181.142158 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -593.609464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697187 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.610 local terms energy: -187.414671 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.436 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -774.891236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.891236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.112858 (E_RNA) where: Base-Base interactions energy: -556.197 where: short stacking energy: -238.892 Base-Backbone interact. energy: -1.053 local terms energy: -217.862702 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -752.672854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.672854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.624947 (E_RNA) where: Base-Base interactions energy: -528.299 where: short stacking energy: -219.494 Base-Backbone interact. energy: 0.502 local terms energy: -225.827706 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -58.661 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -722.357767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.357767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.126387 (E_RNA) where: Base-Base interactions energy: -519.367 where: short stacking energy: -216.924 Base-Backbone interact. energy: -0.731 local terms energy: -203.028256 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -54.838 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -704.026932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.026932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.551744 (E_RNA) where: Base-Base interactions energy: -487.925 where: short stacking energy: -213.407 Base-Backbone interact. energy: 1.823 local terms energy: -218.450566 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -58.871 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -674.885820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.885820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.204913 (E_RNA) where: Base-Base interactions energy: -472.884 where: short stacking energy: -194.225 Base-Backbone interact. energy: -1.449 local terms energy: -200.871427 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -46.686 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -678.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.246107 (E_RNA) where: Base-Base interactions energy: -464.530 where: short stacking energy: -190.208 Base-Backbone interact. energy: -4.092 local terms energy: -213.624032 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -53.231 Dist. restrs. and SS energy: 3.700 (S_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: 410 Temperature: 1.200000 Total energy: -640.193564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.193564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.596692 (E_RNA) where: Base-Base interactions energy: -451.371 where: short stacking energy: -185.100 Base-Backbone interact. energy: -0.883 local terms energy: -188.342027 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -605.957914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.957914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996478 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -170.968 Base-Backbone interact. energy: 2.321 local terms energy: -183.920086 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -598.164451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377960 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -151.774 Base-Backbone interact. energy: -1.632 local terms energy: -177.960288 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -36.636 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -571.299386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.299386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050990 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -162.027 Base-Backbone interact. energy: -2.208 local terms energy: -153.242525 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -38.155 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -768.522920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.522920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.777980 (E_RNA) where: Base-Base interactions energy: -538.737 where: short stacking energy: -237.296 Base-Backbone interact. energy: -1.037 local terms energy: -229.003338 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -66.151 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -750.982158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.982158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.169020 (E_RNA) where: Base-Base interactions energy: -531.414 where: short stacking energy: -228.408 Base-Backbone interact. energy: -0.677 local terms energy: -220.077164 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -62.519 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -745.420668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.420668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.209916 (E_RNA) where: Base-Base interactions energy: -527.372 where: short stacking energy: -220.999 Base-Backbone interact. energy: -0.732 local terms energy: -219.106342 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -694.759759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.759759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.162962 (E_RNA) where: Base-Base interactions energy: -471.884 where: short stacking energy: -185.519 Base-Backbone interact. energy: -0.146 local terms energy: -223.132702 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -53.238 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -687.329276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.329276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.436732 (E_RNA) where: Base-Base interactions energy: -478.466 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.782 local terms energy: -208.189031 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -668.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.369894 (E_RNA) where: Base-Base interactions energy: -461.890 where: short stacking energy: -197.729 Base-Backbone interact. energy: -0.334 local terms energy: -207.145527 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -53.749 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -648.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.236724 (E_RNA) where: Base-Base interactions energy: -472.448 where: short stacking energy: -212.944 Base-Backbone interact. energy: 0.223 local terms energy: -177.012341 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -55.795 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -625.096499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.096499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.501046 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -182.143 Base-Backbone interact. energy: -0.721 local terms energy: -179.222649 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -42.908 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -608.206311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.206311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.125321 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.433 local terms energy: -178.652147 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -44.187 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: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -571.051956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.604207 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.765 local terms energy: -165.947908 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -38.125 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -762.906380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.906380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.091728 (E_RNA) where: Base-Base interactions energy: -546.249 where: short stacking energy: -228.184 Base-Backbone interact. energy: -0.637 local terms energy: -217.205511 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -65.326 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -733.581625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.581625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.770867 (E_RNA) where: Base-Base interactions energy: -505.796 where: short stacking energy: -226.405 Base-Backbone interact. energy: -0.801 local terms energy: -227.173268 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -63.599 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -731.987685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.987685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.461737 (E_RNA) where: Base-Base interactions energy: -515.916 where: short stacking energy: -217.351 Base-Backbone interact. energy: -3.198 local terms energy: -213.347975 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -52.406 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -688.994473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.994473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.447761 (E_RNA) where: Base-Base interactions energy: -503.149 where: short stacking energy: -212.275 Base-Backbone interact. energy: -0.902 local terms energy: -185.397141 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -55.896 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -711.080268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.080268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.939645 (E_RNA) where: Base-Base interactions energy: -509.613 where: short stacking energy: -227.664 Base-Backbone interact. energy: -1.211 local terms energy: -201.114936 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -697.822239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.822239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.725968 (E_RNA) where: Base-Base interactions energy: -504.631 where: short stacking energy: -199.921 Base-Backbone interact. energy: -0.953 local terms energy: -196.142139 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 3.904 (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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -618.357596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.357596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.646809 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.555 local terms energy: -173.416478 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -605.468070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667132 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -183.723 Base-Backbone interact. energy: -0.362 local terms energy: -162.178493 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -38.663 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -586.824658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597268 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.016 local terms energy: -167.040303 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.161 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -582.390187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797966 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -160.454 Base-Backbone interact. energy: 1.908 local terms energy: -159.591164 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 1.408 (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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -742.457663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.457663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.957327 (E_RNA) where: Base-Base interactions energy: -510.730 where: short stacking energy: -213.112 Base-Backbone interact. energy: -2.390 local terms energy: -230.837533 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -62.810 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -748.591014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.591014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.120902 (E_RNA) where: Base-Base interactions energy: -525.088 where: short stacking energy: -227.848 Base-Backbone interact. energy: -1.386 local terms energy: -222.646962 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -62.050 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -719.232080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.232080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.404449 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -226.502 Base-Backbone interact. energy: -2.136 local terms energy: -208.094237 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -703.247564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.247564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.357679 (E_RNA) where: Base-Base interactions energy: -507.722 where: short stacking energy: -196.984 Base-Backbone interact. energy: -2.046 local terms energy: -193.589948 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -692.646481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.646481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.451550 (E_RNA) where: Base-Base interactions energy: -468.664 where: short stacking energy: -199.604 Base-Backbone interact. energy: -0.345 local terms energy: -224.442210 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -62.099 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -639.653447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.653447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.218384 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -194.520 Base-Backbone interact. energy: -0.623 local terms energy: -187.964042 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.181 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: 413 Temperature: 1.200000 Total energy: -669.945937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.259311 (E_RNA) where: Base-Base interactions energy: -483.322 where: short stacking energy: -185.503 Base-Backbone interact. energy: -1.068 local terms energy: -185.869616 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -617.717688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.717688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.172785 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.848 local terms energy: -172.605633 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -43.832 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -583.955678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.979810 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.700 local terms energy: -174.245835 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 5.024 (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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -586.705332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250222 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -176.281 Base-Backbone interact. energy: -1.447 local terms energy: -168.649875 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -35.155 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -767.728451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.728451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.149704 (E_RNA) where: Base-Base interactions energy: -535.507 where: short stacking energy: -224.312 Base-Backbone interact. energy: -2.442 local terms energy: -231.201117 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -63.414 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: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -750.745484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.745484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.211636 (E_RNA) where: Base-Base interactions energy: -523.709 where: short stacking energy: -228.355 Base-Backbone interact. energy: -1.737 local terms energy: -225.765097 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -715.629409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.629409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.003026 (E_RNA) where: Base-Base interactions energy: -489.969 where: short stacking energy: -222.366 Base-Backbone interact. energy: -1.172 local terms energy: -224.861982 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -66.262 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -694.097131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.097131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.253874 (E_RNA) where: Base-Base interactions energy: -498.263 where: short stacking energy: -208.139 Base-Backbone interact. energy: -2.003 local terms energy: -193.988027 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -690.044913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.044913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.880708 (E_RNA) where: Base-Base interactions energy: -481.704 where: short stacking energy: -204.414 Base-Backbone interact. energy: -1.226 local terms energy: -207.950272 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -54.914 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: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -655.709698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.709698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.043495 (E_RNA) where: Base-Base interactions energy: -473.427 where: short stacking energy: -189.135 Base-Backbone interact. energy: -1.434 local terms energy: -181.182588 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -44.199 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -674.649480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.649480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.985413 (E_RNA) where: Base-Base interactions energy: -481.659 where: short stacking energy: -205.668 Base-Backbone interact. energy: 0.069 local terms energy: -193.394443 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -51.791 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -615.784276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.784276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.395269 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -175.964 Base-Backbone interact. energy: -1.635 local terms energy: -179.115897 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -45.559 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -617.943646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.943646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.314205 (E_RNA) where: Base-Base interactions energy: -449.032 where: short stacking energy: -191.369 Base-Backbone interact. energy: -0.176 local terms energy: -169.106106 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -43.538 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -563.253000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457961 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -164.717 Base-Backbone interact. energy: 2.449 local terms energy: -177.925719 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -754.897172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.897172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.476591 (E_RNA) where: Base-Base interactions energy: -544.760 where: short stacking energy: -224.183 Base-Backbone interact. energy: -2.097 local terms energy: -208.619073 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -58.080 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -721.430258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.430258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.563521 (E_RNA) where: Base-Base interactions energy: -512.354 where: short stacking energy: -236.987 Base-Backbone interact. energy: -0.860 local terms energy: -209.349511 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -61.654 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -731.441397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.441397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.584419 (E_RNA) where: Base-Base interactions energy: -507.701 where: short stacking energy: -213.175 Base-Backbone interact. energy: -2.189 local terms energy: -221.694745 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -62.966 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -733.087611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.087611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.499998 (E_RNA) where: Base-Base interactions energy: -497.969 where: short stacking energy: -213.405 Base-Backbone interact. energy: -1.010 local terms energy: -234.521268 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -61.007 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -671.622599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.622599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.188575 (E_RNA) where: Base-Base interactions energy: -466.180 where: short stacking energy: -206.121 Base-Backbone interact. energy: -1.354 local terms energy: -204.654494 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -54.414 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -697.210152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.210152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.783366 (E_RNA) where: Base-Base interactions energy: -484.107 where: short stacking energy: -224.291 Base-Backbone interact. energy: -0.171 local terms energy: -213.505393 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -60.589 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -678.615562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.615562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.043883 (E_RNA) where: Base-Base interactions energy: -486.020 where: short stacking energy: -190.758 Base-Backbone interact. energy: -1.660 local terms energy: -191.364236 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -621.816934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.816934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.238217 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -182.817 Base-Backbone interact. energy: -1.001 local terms energy: -182.754524 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.334 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -623.938211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.938211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.194352 (E_RNA) where: Base-Base interactions energy: -450.573 where: short stacking energy: -184.622 Base-Backbone interact. energy: -1.249 local terms energy: -178.372689 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 6.256 (S_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: 415 Temperature: 1.350000 Total energy: -577.668556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120047 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -182.660 Base-Backbone interact. energy: -0.073 local terms energy: -143.469498 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -45.508 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -748.287952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.287952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.349464 (E_RNA) where: Base-Base interactions energy: -524.364 where: short stacking energy: -236.292 Base-Backbone interact. energy: 2.570 local terms energy: -227.555286 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -63.423 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -734.397631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.397631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.126353 (E_RNA) where: Base-Base interactions energy: -519.034 where: short stacking energy: -213.302 Base-Backbone interact. energy: -0.253 local terms energy: -216.839230 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -734.435863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.435863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.636646 (E_RNA) where: Base-Base interactions energy: -510.347 where: short stacking energy: -208.205 Base-Backbone interact. energy: -0.736 local terms energy: -223.553734 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -58.449 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -700.186085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.186085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.616395 (E_RNA) where: Base-Base interactions energy: -498.779 where: short stacking energy: -188.970 Base-Backbone interact. energy: -1.009 local terms energy: -200.828011 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.384 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -694.814427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.814427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.005177 (E_RNA) where: Base-Base interactions energy: -493.667 where: short stacking energy: -213.262 Base-Backbone interact. energy: -0.912 local terms energy: -200.426222 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -640.314306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.314306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.462651 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -176.270 Base-Backbone interact. energy: -1.206 local terms energy: -193.707459 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -634.666810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.399710 (E_RNA) where: Base-Base interactions energy: -453.831 where: short stacking energy: -193.395 Base-Backbone interact. energy: -0.384 local terms energy: -181.184205 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -50.992 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: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -638.992093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.992093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.924949 (E_RNA) where: Base-Base interactions energy: -455.436 where: short stacking energy: -186.713 Base-Backbone interact. energy: -1.694 local terms energy: -183.795741 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -589.545109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831095 (E_RNA) where: Base-Base interactions energy: -448.509 where: short stacking energy: -182.167 Base-Backbone interact. energy: -0.038 local terms energy: -143.283858 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -33.847 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -580.256115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855898 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.563 local terms energy: -152.816030 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -752.918579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.918579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.186484 (E_RNA) where: Base-Base interactions energy: -529.715 where: short stacking energy: -229.112 Base-Backbone interact. energy: -0.433 local terms energy: -223.037903 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -63.079 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -745.840504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.840504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.408074 (E_RNA) where: Base-Base interactions energy: -521.717 where: short stacking energy: -211.558 Base-Backbone interact. energy: -0.354 local terms energy: -224.337058 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -56.214 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -749.080275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.080275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.219953 (E_RNA) where: Base-Base interactions energy: -518.310 where: short stacking energy: -231.008 Base-Backbone interact. energy: -0.290 local terms energy: -232.620445 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -698.023852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.023852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.395515 (E_RNA) where: Base-Base interactions energy: -481.789 where: short stacking energy: -215.895 Base-Backbone interact. energy: 0.230 local terms energy: -219.836444 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 3.372 (S_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: 417 Temperature: 1.100000 Total energy: -714.734507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.734507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.919181 (E_RNA) where: Base-Base interactions energy: -514.783 where: short stacking energy: -220.672 Base-Backbone interact. energy: -0.385 local terms energy: -199.751428 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -653.963260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.963260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.317317 (E_RNA) where: Base-Base interactions energy: -464.990 where: short stacking energy: -198.627 Base-Backbone interact. energy: -1.868 local terms energy: -188.459393 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -649.501770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.501770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.872178 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -191.830 Base-Backbone interact. energy: -2.335 local terms energy: -202.147252 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -56.367 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -602.510975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942524 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -176.819 Base-Backbone interact. energy: -0.755 local terms energy: -169.417081 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -621.241729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.624329 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -176.540 Base-Backbone interact. energy: 0.725 local terms energy: -184.766936 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -574.221007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558232 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.900 local terms energy: -178.465674 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -41.069 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -748.936541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.936541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.532775 (E_RNA) where: Base-Base interactions energy: -518.555 where: short stacking energy: -211.885 Base-Backbone interact. energy: -0.564 local terms energy: -230.413834 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -62.268 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: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -749.297804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.297804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.385345 (E_RNA) where: Base-Base interactions energy: -530.670 where: short stacking energy: -215.080 Base-Backbone interact. energy: -1.085 local terms energy: -217.630186 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -739.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.744073 (E_RNA) where: Base-Base interactions energy: -514.381 where: short stacking energy: -212.600 Base-Backbone interact. energy: -2.404 local terms energy: -223.958698 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -55.318 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -691.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.815819 (E_RNA) where: Base-Base interactions energy: -482.313 where: short stacking energy: -208.198 Base-Backbone interact. energy: -2.612 local terms energy: -206.890358 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -47.329 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -671.379245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.379245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.083233 (E_RNA) where: Base-Base interactions energy: -477.141 where: short stacking energy: -206.957 Base-Backbone interact. energy: -0.710 local terms energy: -195.232462 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -51.064 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -691.216552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.216552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.538057 (E_RNA) where: Base-Base interactions energy: -476.684 where: short stacking energy: -200.707 Base-Backbone interact. energy: -0.729 local terms energy: -214.124548 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -59.767 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -657.371180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.371180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.593931 (E_RNA) where: Base-Base interactions energy: -477.760 where: short stacking energy: -202.531 Base-Backbone interact. energy: 0.366 local terms energy: -180.199741 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -57.204 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: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -612.432402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.432402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469939 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -173.026 Base-Backbone interact. energy: -1.699 local terms energy: -179.276872 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -585.709447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442061 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -160.437 Base-Backbone interact. energy: -2.045 local terms energy: -175.316846 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -42.321 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: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -582.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.044723 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -178.694 Base-Backbone interact. energy: -0.091 local terms energy: -166.409047 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -42.205 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -741.536562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.536562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.831627 (E_RNA) where: Base-Base interactions energy: -524.663 where: short stacking energy: -206.443 Base-Backbone interact. energy: -1.543 local terms energy: -215.625397 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -56.410 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: 419 Temperature: 0.950000 Total energy: -750.226592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.226592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.225973 (E_RNA) where: Base-Base interactions energy: -534.764 where: short stacking energy: -226.288 Base-Backbone interact. energy: -0.771 local terms energy: -215.691163 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -55.714 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -710.494152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.494152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.302682 (E_RNA) where: Base-Base interactions energy: -500.974 where: short stacking energy: -208.421 Base-Backbone interact. energy: -0.862 local terms energy: -210.466542 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -695.486976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.486976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.408083 (E_RNA) where: Base-Base interactions energy: -495.384 where: short stacking energy: -201.996 Base-Backbone interact. energy: -1.405 local terms energy: -199.618607 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -679.212543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.212543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.760569 (E_RNA) where: Base-Base interactions energy: -480.792 where: short stacking energy: -195.740 Base-Backbone interact. energy: -0.230 local terms energy: -198.738980 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -55.942 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: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -682.845694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.845694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.091240 (E_RNA) where: Base-Base interactions energy: -489.520 where: short stacking energy: -201.284 Base-Backbone interact. energy: 0.820 local terms energy: -194.391263 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -54.386 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -643.018338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.018338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.632583 (E_RNA) where: Base-Base interactions energy: -458.687 where: short stacking energy: -179.288 Base-Backbone interact. energy: -0.851 local terms energy: -185.093847 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -41.839 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -607.029059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264553 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -170.464 Base-Backbone interact. energy: -2.938 local terms energy: -174.881106 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -576.059592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636490 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.559 local terms energy: -171.131280 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -557.579139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178874 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -163.268 Base-Backbone interact. energy: -2.072 local terms energy: -156.747017 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -38.397 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -747.658517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.658517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.983129 (E_RNA) where: Base-Base interactions energy: -514.298 where: short stacking energy: -222.901 Base-Backbone interact. energy: -0.577 local terms energy: -233.109066 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -754.887458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.887458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.520194 (E_RNA) where: Base-Base interactions energy: -538.812 where: short stacking energy: -214.068 Base-Backbone interact. energy: -1.184 local terms energy: -217.524171 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -725.300888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.300888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.632160 (E_RNA) where: Base-Base interactions energy: -503.664 where: short stacking energy: -221.090 Base-Backbone interact. energy: -1.926 local terms energy: -221.042196 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -708.657448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.657448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.752007 (E_RNA) where: Base-Base interactions energy: -491.204 where: short stacking energy: -215.475 Base-Backbone interact. energy: -0.354 local terms energy: -217.194012 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -677.238456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.238456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504214 (E_RNA) where: Base-Base interactions energy: -470.149 where: short stacking energy: -196.136 Base-Backbone interact. energy: -1.907 local terms energy: -205.448160 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -45.852 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -676.286322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.286322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.376140 (E_RNA) where: Base-Base interactions energy: -482.965 where: short stacking energy: -206.774 Base-Backbone interact. energy: -2.266 local terms energy: -193.144342 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -648.348258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.348258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.942239 (E_RNA) where: Base-Base interactions energy: -452.781 where: short stacking energy: -190.831 Base-Backbone interact. energy: -0.326 local terms energy: -195.835005 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -50.257 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -616.130682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.130682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.035369 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.229 local terms energy: -176.229446 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -39.288 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: 420 Temperature: 1.300000 Total energy: -594.006562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515855 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.038 local terms energy: -174.834236 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -594.794816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394179 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -170.499 Base-Backbone interact. energy: 1.805 local terms energy: -176.562988 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -746.423844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.423844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.578414 (E_RNA) where: Base-Base interactions energy: -515.941 where: short stacking energy: -225.136 Base-Backbone interact. energy: 1.744 local terms energy: -232.381481 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -740.343847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.343847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.192970 (E_RNA) where: Base-Base interactions energy: -520.826 where: short stacking energy: -211.675 Base-Backbone interact. energy: -2.389 local terms energy: -217.978113 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 0.849 (S_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: 421 Temperature: 1.000000 Total energy: -737.664489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.664489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.759924 (E_RNA) where: Base-Base interactions energy: -528.145 where: short stacking energy: -219.495 Base-Backbone interact. energy: -0.492 local terms energy: -209.123102 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -57.234 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -700.538818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.538818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.582666 (E_RNA) where: Base-Base interactions energy: -492.474 where: short stacking energy: -202.606 Base-Backbone interact. energy: 0.938 local terms energy: -209.046378 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -683.400289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.400289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.067076 (E_RNA) where: Base-Base interactions energy: -484.296 where: short stacking energy: -214.444 Base-Backbone interact. energy: -0.563 local terms energy: -199.207556 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -59.478 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -664.910909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.910909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.075008 (E_RNA) where: Base-Base interactions energy: -468.834 where: short stacking energy: -201.636 Base-Backbone interact. energy: 0.928 local terms energy: -197.168587 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -58.532 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -632.177694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.177694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.061610 (E_RNA) where: Base-Base interactions energy: -450.271 where: short stacking energy: -172.093 Base-Backbone interact. energy: -1.341 local terms energy: -182.450139 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -644.242678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.242678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.539022 (E_RNA) where: Base-Base interactions energy: -451.796 where: short stacking energy: -188.287 Base-Backbone interact. energy: -0.278 local terms energy: -193.465074 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 1.296 (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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -595.768171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231459 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -185.219 Base-Backbone interact. energy: -0.868 local terms energy: -180.153996 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -561.561267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154985 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -170.920 Base-Backbone interact. energy: 0.270 local terms energy: -159.354843 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -36.582 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -754.912785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.912785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.026482 (E_RNA) where: Base-Base interactions energy: -538.695 where: short stacking energy: -222.523 Base-Backbone interact. energy: -2.562 local terms energy: -214.768931 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -59.085 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -746.415222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.415222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.794685 (E_RNA) where: Base-Base interactions energy: -521.636 where: short stacking energy: -230.658 Base-Backbone interact. energy: -0.647 local terms energy: -225.511740 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -723.991872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.991872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.472605 (E_RNA) where: Base-Base interactions energy: -505.753 where: short stacking energy: -210.692 Base-Backbone interact. energy: -2.168 local terms energy: -216.551421 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -51.787 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -710.629488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.629488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.356831 (E_RNA) where: Base-Base interactions energy: -514.316 where: short stacking energy: -205.414 Base-Backbone interact. energy: 0.241 local terms energy: -197.281655 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.410 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -697.049865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.049865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.789509 (E_RNA) where: Base-Base interactions energy: -483.262 where: short stacking energy: -213.386 Base-Backbone interact. energy: -2.530 local terms energy: -211.997576 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -60.399 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -658.738296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.738296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.976737 (E_RNA) where: Base-Base interactions energy: -471.102 where: short stacking energy: -194.630 Base-Backbone interact. energy: 1.188 local terms energy: -189.062666 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.737 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -649.235454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.235454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.938626 (E_RNA) where: Base-Base interactions energy: -466.395 where: short stacking energy: -195.784 Base-Backbone interact. energy: 1.426 local terms energy: -184.969205 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -56.204 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -643.822151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.822151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.041002 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -202.680 Base-Backbone interact. energy: -1.326 local terms energy: -192.611592 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -54.750 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -614.953861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.953861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.431885 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -175.688 Base-Backbone interact. energy: 0.423 local terms energy: -171.405600 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -590.762790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407999 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -172.126 Base-Backbone interact. energy: 2.878 local terms energy: -168.105769 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -46.463 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -743.317705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.317705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.505866 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -230.883 Base-Backbone interact. energy: -2.061 local terms energy: -220.113845 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -62.973 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -744.299369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.299369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.686512 (E_RNA) where: Base-Base interactions energy: -523.673 where: short stacking energy: -216.875 Base-Backbone interact. energy: -1.033 local terms energy: -219.980723 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -57.801 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -737.372729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.372729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.040814 (E_RNA) where: Base-Base interactions energy: -519.897 where: short stacking energy: -221.588 Base-Backbone interact. energy: 1.001 local terms energy: -219.144384 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -62.361 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -704.376706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.376706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.919118 (E_RNA) where: Base-Base interactions energy: -493.060 where: short stacking energy: -205.079 Base-Backbone interact. energy: -0.560 local terms energy: -211.298927 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -58.363 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -690.403092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.403092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.804160 (E_RNA) where: Base-Base interactions energy: -499.016 where: short stacking energy: -197.839 Base-Backbone interact. energy: -0.866 local terms energy: -190.922398 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -49.025 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -671.787560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.787560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.224620 (E_RNA) where: Base-Base interactions energy: -469.606 where: short stacking energy: -189.700 Base-Backbone interact. energy: -2.020 local terms energy: -200.598134 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -50.980 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -684.568845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.568845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.758154 (E_RNA) where: Base-Base interactions energy: -477.591 where: short stacking energy: -202.903 Base-Backbone interact. energy: -0.266 local terms energy: -206.901615 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -60.880 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -662.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.448760 (E_RNA) where: Base-Base interactions energy: -480.061 where: short stacking energy: -188.333 Base-Backbone interact. energy: -2.326 local terms energy: -181.061434 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -54.061 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -599.542076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390000 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -166.419 Base-Backbone interact. energy: -1.231 local terms energy: -181.230175 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 4.848 (S_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: 423 Temperature: 1.350000 Total energy: -585.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601471 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.819 local terms energy: -167.008654 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.888 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -760.631504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.631504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.844773 (E_RNA) where: Base-Base interactions energy: -529.025 where: short stacking energy: -231.022 Base-Backbone interact. energy: -1.950 local terms energy: -229.869772 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -59.225 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -755.999962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.999962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.417259 (E_RNA) where: Base-Base interactions energy: -523.930 where: short stacking energy: -234.305 Base-Backbone interact. energy: -0.391 local terms energy: -232.096160 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -66.469 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -747.214397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.214397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.242787 (E_RNA) where: Base-Base interactions energy: -524.755 where: short stacking energy: -227.048 Base-Backbone interact. energy: -0.649 local terms energy: -222.838411 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -64.481 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -695.536954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.536954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.607491 (E_RNA) where: Base-Base interactions energy: -481.554 where: short stacking energy: -203.041 Base-Backbone interact. energy: -1.046 local terms energy: -213.007359 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -686.367211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.367211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.711638 (E_RNA) where: Base-Base interactions energy: -517.779 where: short stacking energy: -207.024 Base-Backbone interact. energy: -1.988 local terms energy: -166.943876 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -45.932 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -666.441309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.441309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.707225 (E_RNA) where: Base-Base interactions energy: -461.121 where: short stacking energy: -181.612 Base-Backbone interact. energy: -1.077 local terms energy: -205.509438 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.558 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -664.391465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.391465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.448577 (E_RNA) where: Base-Base interactions energy: -477.451 where: short stacking energy: -195.807 Base-Backbone interact. energy: 1.546 local terms energy: -189.543147 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.859 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -619.195260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.195260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.805633 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.671 local terms energy: -180.817369 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -41.347 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -563.022388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115141 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -167.461 Base-Backbone interact. energy: -1.342 local terms energy: -156.607685 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -586.832539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325313 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -154.803 Base-Backbone interact. energy: -1.345 local terms energy: -177.407585 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -38.088 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -751.647784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.647784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.804506 (E_RNA) where: Base-Base interactions energy: -529.397 where: short stacking energy: -227.216 Base-Backbone interact. energy: -1.662 local terms energy: -220.745479 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -61.189 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -757.716647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.716647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.866471 (E_RNA) where: Base-Base interactions energy: -525.012 where: short stacking energy: -208.956 Base-Backbone interact. energy: 0.244 local terms energy: -233.098686 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -58.096 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -725.822864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.822864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.325190 (E_RNA) where: Base-Base interactions energy: -522.815 where: short stacking energy: -222.437 Base-Backbone interact. energy: -0.597 local terms energy: -202.913359 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -60.132 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -698.223008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.223008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.487533 (E_RNA) where: Base-Base interactions energy: -506.719 where: short stacking energy: -203.171 Base-Backbone interact. energy: -1.548 local terms energy: -190.220186 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -46.088 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: 425 Temperature: 1.100000 Total energy: -715.699233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.699233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.252792 (E_RNA) where: Base-Base interactions energy: -497.878 where: short stacking energy: -222.137 Base-Backbone interact. energy: 0.031 local terms energy: -218.405203 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -61.135 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -659.362267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.362267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.027261 (E_RNA) where: Base-Base interactions energy: -474.003 where: short stacking energy: -190.267 Base-Backbone interact. energy: -1.235 local terms energy: -187.788945 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -660.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.769412 (E_RNA) where: Base-Base interactions energy: -455.474 where: short stacking energy: -190.576 Base-Backbone interact. energy: -3.311 local terms energy: -201.984781 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -50.205 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -626.382241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.382241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.881001 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -184.978 Base-Backbone interact. energy: -0.930 local terms energy: -182.722834 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -45.625 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -584.973987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773193 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.236 local terms energy: -169.513142 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 6.799 (S_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: 425 Temperature: 1.350000 Total energy: -591.883851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551410 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.550 local terms energy: -171.642709 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -39.551 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -751.969748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.969748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.341800 (E_RNA) where: Base-Base interactions energy: -536.350 where: short stacking energy: -227.155 Base-Backbone interact. energy: -0.928 local terms energy: -215.062958 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -58.981 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -750.444363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.444363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.967789 (E_RNA) where: Base-Base interactions energy: -544.472 where: short stacking energy: -232.767 Base-Backbone interact. energy: 1.178 local terms energy: -207.673872 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -59.586 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: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -726.096435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.096435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.427555 (E_RNA) where: Base-Base interactions energy: -521.395 where: short stacking energy: -214.649 Base-Backbone interact. energy: -1.817 local terms energy: -203.215377 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -51.779 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -714.179005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.179005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.390100 (E_RNA) where: Base-Base interactions energy: -514.028 where: short stacking energy: -209.170 Base-Backbone interact. energy: -0.687 local terms energy: -199.675831 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -46.851 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: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -700.304123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.304123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.614597 (E_RNA) where: Base-Base interactions energy: -490.631 where: short stacking energy: -207.511 Base-Backbone interact. energy: -1.695 local terms energy: -208.289152 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -57.997 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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -667.216867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.216867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.251371 (E_RNA) where: Base-Base interactions energy: -458.908 where: short stacking energy: -189.226 Base-Backbone interact. energy: -0.434 local terms energy: -210.909330 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -652.416215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.416215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.732825 (E_RNA) where: Base-Base interactions energy: -463.289 where: short stacking energy: -202.782 Base-Backbone interact. energy: -1.419 local terms energy: -188.024870 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -631.820637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.820637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.509691 (E_RNA) where: Base-Base interactions energy: -455.268 where: short stacking energy: -187.287 Base-Backbone interact. energy: 1.066 local terms energy: -181.308009 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 3.689 (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: 426 Temperature: 1.300000 Total energy: -576.918968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177785 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -159.942 Base-Backbone interact. energy: -1.975 local terms energy: -167.420543 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -573.664632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207498 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.450 local terms energy: -161.201761 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -767.571928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.571928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.723250 (E_RNA) where: Base-Base interactions energy: -535.614 where: short stacking energy: -226.881 Base-Backbone interact. energy: -0.761 local terms energy: -231.347997 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -759.050528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.050528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.263706 (E_RNA) where: Base-Base interactions energy: -537.094 where: short stacking energy: -222.035 Base-Backbone interact. energy: -1.799 local terms energy: -220.370521 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -63.485 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: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -734.455990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.455990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.923386 (E_RNA) where: Base-Base interactions energy: -510.088 where: short stacking energy: -214.930 Base-Backbone interact. energy: -0.893 local terms energy: -223.942858 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -65.006 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -716.824768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.824768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.322332 (E_RNA) where: Base-Base interactions energy: -503.283 where: short stacking energy: -208.784 Base-Backbone interact. energy: -1.311 local terms energy: -212.727620 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -57.422 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -683.010702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.010702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.309835 (E_RNA) where: Base-Base interactions energy: -499.099 where: short stacking energy: -188.358 Base-Backbone interact. energy: -0.093 local terms energy: -185.117801 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -673.632302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.632302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.913015 (E_RNA) where: Base-Base interactions energy: -470.377 where: short stacking energy: -200.206 Base-Backbone interact. energy: -1.002 local terms energy: -202.534727 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -54.173 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -656.525708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.525708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.680495 (E_RNA) where: Base-Base interactions energy: -461.663 where: short stacking energy: -189.918 Base-Backbone interact. energy: 4.572 local terms energy: -199.589995 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -640.202482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.202482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.791546 (E_RNA) where: Base-Base interactions energy: -449.741 where: short stacking energy: -199.542 Base-Backbone interact. energy: -0.303 local terms energy: -190.746954 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -50.137 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -601.693102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.296341 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -174.659 Base-Backbone interact. energy: -2.080 local terms energy: -167.695335 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -558.266562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408720 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -160.740 Base-Backbone interact. energy: 1.562 local terms energy: -168.853287 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -764.810582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.810582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.193281 (E_RNA) where: Base-Base interactions energy: -547.781 where: short stacking energy: -225.939 Base-Backbone interact. energy: -2.255 local terms energy: -215.157597 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -61.686 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -747.324407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.324407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.608120 (E_RNA) where: Base-Base interactions energy: -526.586 where: short stacking energy: -224.279 Base-Backbone interact. energy: -1.028 local terms energy: -219.993321 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -58.883 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -724.435166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.435166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.876559 (E_RNA) where: Base-Base interactions energy: -510.536 where: short stacking energy: -224.627 Base-Backbone interact. energy: -0.832 local terms energy: -213.509073 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -54.502 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -702.907088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.907088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.085731 (E_RNA) where: Base-Base interactions energy: -497.819 where: short stacking energy: -216.417 Base-Backbone interact. energy: 0.227 local terms energy: -205.493613 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -56.414 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -702.159907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.159907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.974512 (E_RNA) where: Base-Base interactions energy: -498.482 where: short stacking energy: -192.658 Base-Backbone interact. energy: -1.418 local terms energy: -203.074424 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -49.869 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -670.972913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.972913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.128520 (E_RNA) where: Base-Base interactions energy: -471.894 where: short stacking energy: -193.387 Base-Backbone interact. energy: -1.310 local terms energy: -198.924296 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -51.704 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -630.639944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.639944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.287431 (E_RNA) where: Base-Base interactions energy: -449.190 where: short stacking energy: -178.371 Base-Backbone interact. energy: -1.582 local terms energy: -180.515347 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -45.329 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: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -642.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.146005 (E_RNA) where: Base-Base interactions energy: -464.640 where: short stacking energy: -185.809 Base-Backbone interact. energy: -1.293 local terms energy: -177.213486 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -44.011 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -579.914645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100275 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -153.378 Base-Backbone interact. energy: -2.374 local terms energy: -171.962991 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -33.540 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -578.213650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748163 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -169.976 Base-Backbone interact. energy: -1.462 local terms energy: -148.250859 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -41.938 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -767.686567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.686567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.890184 (E_RNA) where: Base-Base interactions energy: -546.593 where: short stacking energy: -217.806 Base-Backbone interact. energy: -0.218 local terms energy: -221.078719 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -56.244 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -749.186419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.186419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.870510 (E_RNA) where: Base-Base interactions energy: -523.825 where: short stacking energy: -217.602 Base-Backbone interact. energy: -0.509 local terms energy: -225.537129 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -732.462343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.462343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.131783 (E_RNA) where: Base-Base interactions energy: -517.868 where: short stacking energy: -222.230 Base-Backbone interact. energy: -1.780 local terms energy: -213.483773 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -60.404 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -682.013000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.013000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.642578 (E_RNA) where: Base-Base interactions energy: -482.372 where: short stacking energy: -198.854 Base-Backbone interact. energy: 3.298 local terms energy: -204.568974 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -699.418662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.418662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.668788 (E_RNA) where: Base-Base interactions energy: -507.106 where: short stacking energy: -203.604 Base-Backbone interact. energy: -0.219 local terms energy: -196.343143 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: 4.250 (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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -689.140149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.140149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.906905 (E_RNA) where: Base-Base interactions energy: -483.263 where: short stacking energy: -207.647 Base-Backbone interact. energy: -0.278 local terms energy: -207.365158 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -647.533345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.533345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.063904 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -200.709 Base-Backbone interact. energy: -0.408 local terms energy: -195.248679 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -47.329 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -630.477044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.477044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.935029 (E_RNA) where: Base-Base interactions energy: -454.830 where: short stacking energy: -176.903 Base-Backbone interact. energy: -0.440 local terms energy: -175.664620 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.280 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -555.084584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162725 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -167.792 Base-Backbone interact. energy: 0.160 local terms energy: -163.856288 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -601.650088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.439519 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.108 local terms energy: -164.737447 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -41.624 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -755.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.224589 (E_RNA) where: Base-Base interactions energy: -524.328 where: short stacking energy: -222.497 Base-Backbone interact. energy: -0.835 local terms energy: -231.060920 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -734.658033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.658033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.390071 (E_RNA) where: Base-Base interactions energy: -524.619 where: short stacking energy: -207.791 Base-Backbone interact. energy: -1.975 local terms energy: -208.795886 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -55.616 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -735.426250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.426250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.813988 (E_RNA) where: Base-Base interactions energy: -508.022 where: short stacking energy: -213.295 Base-Backbone interact. energy: -0.971 local terms energy: -226.820734 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -57.888 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -700.906768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.906768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.030888 (E_RNA) where: Base-Base interactions energy: -479.120 where: short stacking energy: -203.507 Base-Backbone interact. energy: -0.458 local terms energy: -221.451965 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -698.672415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.671955 (E_RNA) where: Base-Base interactions energy: -486.718 where: short stacking energy: -212.570 Base-Backbone interact. energy: -0.805 local terms energy: -212.148907 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -61.367 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -648.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.339868 (E_RNA) where: Base-Base interactions energy: -454.987 where: short stacking energy: -175.553 Base-Backbone interact. energy: -1.501 local terms energy: -192.851300 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -41.383 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: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -656.428165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.428165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.827188 (E_RNA) where: Base-Base interactions energy: -470.475 where: short stacking energy: -177.974 Base-Backbone interact. energy: -2.831 local terms energy: -183.520753 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -45.739 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -618.120167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.120167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.490896 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -188.316 Base-Backbone interact. energy: 2.748 local terms energy: -180.163758 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -47.326 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -637.003431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.003431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.270689 (E_RNA) where: Base-Base interactions energy: -468.051 where: short stacking energy: -205.871 Base-Backbone interact. energy: -1.349 local terms energy: -169.869982 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -552.070252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.070252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942483 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -140.111 Base-Backbone interact. energy: -2.764 local terms energy: -174.511439 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 3.872 (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: 431 Temperature: 0.900000 Total energy: -763.478777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.478777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.581990 (E_RNA) where: Base-Base interactions energy: -533.117 where: short stacking energy: -232.312 Base-Backbone interact. energy: -0.265 local terms energy: -230.199628 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -759.234185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.234185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.969490 (E_RNA) where: Base-Base interactions energy: -537.708 where: short stacking energy: -232.802 Base-Backbone interact. energy: -1.037 local terms energy: -221.224785 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -63.447 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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -719.003966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.003966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.646932 (E_RNA) where: Base-Base interactions energy: -515.608 where: short stacking energy: -218.213 Base-Backbone interact. energy: -1.591 local terms energy: -203.447417 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -682.723438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.723438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.090112 (E_RNA) where: Base-Base interactions energy: -471.541 where: short stacking energy: -196.398 Base-Backbone interact. energy: -1.077 local terms energy: -211.472044 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -678.877572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.877572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.756748 (E_RNA) where: Base-Base interactions energy: -473.334 where: short stacking energy: -211.475 Base-Backbone interact. energy: 2.183 local terms energy: -208.605975 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -51.846 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -652.768591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.768591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.388900 (E_RNA) where: Base-Base interactions energy: -474.763 where: short stacking energy: -197.775 Base-Backbone interact. energy: -2.345 local terms energy: -176.280999 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -45.393 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -632.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.395258 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -180.157 Base-Backbone interact. energy: -0.384 local terms energy: -201.512619 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -607.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.619881 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -177.623 Base-Backbone interact. energy: -0.320 local terms energy: -175.482238 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 3.163 (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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -634.357959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.357959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.118636 (E_RNA) where: Base-Base interactions energy: -452.461 where: short stacking energy: -195.882 Base-Backbone interact. energy: 0.144 local terms energy: -182.801446 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -516.014526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.014526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.151966 (E_RNA) where: Base-Base interactions energy: -347.039 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.714 local terms energy: -169.399180 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -37.542 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -776.836608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.836608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.981966 (E_RNA) where: Base-Base interactions energy: -540.402 where: short stacking energy: -232.703 Base-Backbone interact. energy: -2.900 local terms energy: -233.679921 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -747.712416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.712416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.032283 (E_RNA) where: Base-Base interactions energy: -534.018 where: short stacking energy: -221.671 Base-Backbone interact. energy: 1.291 local terms energy: -215.304790 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -729.672497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.672497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.756560 (E_RNA) where: Base-Base interactions energy: -499.448 where: short stacking energy: -229.062 Base-Backbone interact. energy: -0.035 local terms energy: -230.273527 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -699.863881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.863881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.683902 (E_RNA) where: Base-Base interactions energy: -505.477 where: short stacking energy: -209.694 Base-Backbone interact. energy: 1.007 local terms energy: -197.214288 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -652.754998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.754998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.092531 (E_RNA) where: Base-Base interactions energy: -476.920 where: short stacking energy: -194.992 Base-Backbone interact. energy: -1.366 local terms energy: -174.806863 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -39.216 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -656.838120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.838120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.674718 (E_RNA) where: Base-Base interactions energy: -471.536 where: short stacking energy: -187.522 Base-Backbone interact. energy: -1.979 local terms energy: -184.159890 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.738 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -666.943346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.943346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.757252 (E_RNA) where: Base-Base interactions energy: -471.093 where: short stacking energy: -191.341 Base-Backbone interact. energy: -0.099 local terms energy: -196.565433 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -49.568 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -634.062340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.062340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.843436 (E_RNA) where: Base-Base interactions energy: -452.002 where: short stacking energy: -179.422 Base-Backbone interact. energy: -2.176 local terms energy: -181.665666 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -607.832705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.832705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321511 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -166.556 Base-Backbone interact. energy: 0.792 local terms energy: -185.265763 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.680 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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -550.789959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.789959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837217 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -148.017 Base-Backbone interact. energy: -1.852 local terms energy: -174.164704 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -770.342076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.342076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.921286 (E_RNA) where: Base-Base interactions energy: -540.961 where: short stacking energy: -238.320 Base-Backbone interact. energy: -0.148 local terms energy: -229.812716 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -67.161 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -760.726248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.726248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.645457 (E_RNA) where: Base-Base interactions energy: -532.927 where: short stacking energy: -244.031 Base-Backbone interact. energy: -0.962 local terms energy: -227.756039 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -743.961055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.961055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.245715 (E_RNA) where: Base-Base interactions energy: -532.594 where: short stacking energy: -227.032 Base-Backbone interact. energy: -0.809 local terms energy: -210.842307 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -58.365 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -680.880379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.880379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.081778 (E_RNA) where: Base-Base interactions energy: -476.478 where: short stacking energy: -197.853 Base-Backbone interact. energy: -1.426 local terms energy: -203.178187 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -55.150 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -686.737428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.737428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.640416 (E_RNA) where: Base-Base interactions energy: -501.281 where: short stacking energy: -205.331 Base-Backbone interact. energy: -1.562 local terms energy: -184.797140 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -52.529 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -660.275063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.275063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.564498 (E_RNA) where: Base-Base interactions energy: -466.263 where: short stacking energy: -190.668 Base-Backbone interact. energy: -1.462 local terms energy: -192.840381 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -50.974 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -632.194012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.194012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.712984 (E_RNA) where: Base-Base interactions energy: -456.550 where: short stacking energy: -172.896 Base-Backbone interact. energy: -1.482 local terms energy: -174.681097 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -33.248 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -632.969552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.969552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.167967 (E_RNA) where: Base-Base interactions energy: -450.418 where: short stacking energy: -187.507 Base-Backbone interact. energy: -1.534 local terms energy: -182.215994 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.256 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -622.480029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.480029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.036871 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -179.273 Base-Backbone interact. energy: -1.066 local terms energy: -181.894567 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -50.243 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -566.477213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.477213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.692795 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -153.420 Base-Backbone interact. energy: 2.724 local terms energy: -168.281494 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -776.885521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.885521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.728919 (E_RNA) where: Base-Base interactions energy: -539.562 where: short stacking energy: -232.482 Base-Backbone interact. energy: -1.936 local terms energy: -236.230953 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -752.280723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.280723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.818215 (E_RNA) where: Base-Base interactions energy: -517.488 where: short stacking energy: -224.783 Base-Backbone interact. energy: -1.849 local terms energy: -233.481134 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -65.415 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -740.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.773989 (E_RNA) where: Base-Base interactions energy: -531.224 where: short stacking energy: -224.535 Base-Backbone interact. energy: -1.428 local terms energy: -208.121891 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -57.255 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: 434 Temperature: 1.050000 Total energy: -690.704004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.704004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.925043 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -212.108 Base-Backbone interact. energy: -1.012 local terms energy: -203.728977 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -58.917 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -702.951529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.951529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.584958 (E_RNA) where: Base-Base interactions energy: -499.510 where: short stacking energy: -192.590 Base-Backbone interact. energy: -2.313 local terms energy: -202.761912 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -52.282 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -687.714917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.714917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.392154 (E_RNA) where: Base-Base interactions energy: -492.227 where: short stacking energy: -201.323 Base-Backbone interact. energy: 0.692 local terms energy: -196.857620 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.619 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -627.485944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.485944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.717450 (E_RNA) where: Base-Base interactions energy: -454.374 where: short stacking energy: -179.179 Base-Backbone interact. energy: -0.868 local terms energy: -172.476181 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -616.754498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.754498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101487 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.843 local terms energy: -179.254382 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -40.356 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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -611.803665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.803665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.986763 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.907 local terms energy: -169.677974 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -551.692857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272033 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.633 local terms energy: -166.373900 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 3.579 (S_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: 435 Temperature: 0.900000 Total energy: -764.693885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.693885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.077325 (E_RNA) where: Base-Base interactions energy: -531.912 where: short stacking energy: -226.722 Base-Backbone interact. energy: -0.973 local terms energy: -232.192360 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -68.705 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -753.562006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.562006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.955491 (E_RNA) where: Base-Base interactions energy: -532.866 where: short stacking energy: -209.940 Base-Backbone interact. energy: -1.509 local terms energy: -219.580781 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -59.663 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -749.044380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.044380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.305399 (E_RNA) where: Base-Base interactions energy: -518.179 where: short stacking energy: -226.502 Base-Backbone interact. energy: -0.199 local terms energy: -230.927070 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -68.212 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -702.055347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.055347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.324945 (E_RNA) where: Base-Base interactions energy: -488.464 where: short stacking energy: -202.279 Base-Backbone interact. energy: 0.874 local terms energy: -215.735221 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -683.557311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.557311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.978884 (E_RNA) where: Base-Base interactions energy: -491.360 where: short stacking energy: -216.580 Base-Backbone interact. energy: -1.246 local terms energy: -191.372569 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -51.097 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -642.559981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.559981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.073828 (E_RNA) where: Base-Base interactions energy: -468.253 where: short stacking energy: -194.240 Base-Backbone interact. energy: -1.488 local terms energy: -173.332241 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.216 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -645.765139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.765139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.279063 (E_RNA) where: Base-Base interactions energy: -447.768 where: short stacking energy: -185.036 Base-Backbone interact. energy: -0.597 local terms energy: -197.914069 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -51.888 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -609.539345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.392518 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -178.382 Base-Backbone interact. energy: -0.768 local terms energy: -185.923011 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -45.875 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -594.980858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.980858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570888 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -166.017 Base-Backbone interact. energy: 2.200 local terms energy: -165.811965 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -567.858938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006063 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -171.288 Base-Backbone interact. energy: 0.528 local terms energy: -152.876781 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -762.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.943068 (E_RNA) where: Base-Base interactions energy: -549.704 where: short stacking energy: -219.569 Base-Backbone interact. energy: -1.419 local terms energy: -211.819746 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -747.203785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.203785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.999685 (E_RNA) where: Base-Base interactions energy: -514.818 where: short stacking energy: -201.467 Base-Backbone interact. energy: -3.481 local terms energy: -229.700952 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -61.653 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -702.609476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.609476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.996304 (E_RNA) where: Base-Base interactions energy: -493.098 where: short stacking energy: -200.856 Base-Backbone interact. energy: -3.252 local terms energy: -207.646781 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -729.823309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.823309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.743137 (E_RNA) where: Base-Base interactions energy: -513.171 where: short stacking energy: -206.172 Base-Backbone interact. energy: -0.034 local terms energy: -217.538121 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -666.919700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.919700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.120256 (E_RNA) where: Base-Base interactions energy: -471.993 where: short stacking energy: -189.792 Base-Backbone interact. energy: 0.324 local terms energy: -195.451328 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -703.113413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.429047 (E_RNA) where: Base-Base interactions energy: -497.877 where: short stacking energy: -219.182 Base-Backbone interact. energy: -0.854 local terms energy: -205.698177 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -652.386596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.386596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.963138 (E_RNA) where: Base-Base interactions energy: -457.681 where: short stacking energy: -187.631 Base-Backbone interact. energy: -2.376 local terms energy: -192.905641 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -643.594635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.594635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.680246 (E_RNA) where: Base-Base interactions energy: -453.680 where: short stacking energy: -204.446 Base-Backbone interact. energy: -1.077 local terms energy: -189.922780 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -579.491312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258546 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.338 local terms energy: -172.179215 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -612.491266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803896 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -183.475 Base-Backbone interact. energy: -1.419 local terms energy: -177.697310 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -779.511453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.511453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.852544 (E_RNA) where: Base-Base interactions energy: -564.413 where: short stacking energy: -229.058 Base-Backbone interact. energy: -2.449 local terms energy: -212.990941 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -54.734 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -750.568829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.568829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.317112 (E_RNA) where: Base-Base interactions energy: -530.820 where: short stacking energy: -225.140 Base-Backbone interact. energy: -0.514 local terms energy: -222.983336 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -715.585576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.585576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.066773 (E_RNA) where: Base-Base interactions energy: -504.470 where: short stacking energy: -212.791 Base-Backbone interact. energy: -1.515 local terms energy: -211.082300 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 1.481 (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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -732.637358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.637358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.549370 (E_RNA) where: Base-Base interactions energy: -507.670 where: short stacking energy: -218.586 Base-Backbone interact. energy: -2.902 local terms energy: -222.977536 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -62.229 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -696.533782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.533782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.107727 (E_RNA) where: Base-Base interactions energy: -492.753 where: short stacking energy: -199.870 Base-Backbone interact. energy: -1.044 local terms energy: -203.310862 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -53.245 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -651.996355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.996355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.134190 (E_RNA) where: Base-Base interactions energy: -466.078 where: short stacking energy: -184.624 Base-Backbone interact. energy: -0.774 local terms energy: -186.281930 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -41.490 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -639.694364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.694364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.170808 (E_RNA) where: Base-Base interactions energy: -464.466 where: short stacking energy: -178.298 Base-Backbone interact. energy: -0.523 local terms energy: -175.182137 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -45.594 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -627.975332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.975332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.503179 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -174.352 Base-Backbone interact. energy: -1.756 local terms energy: -182.586329 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -42.659 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: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -589.973281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603544 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -166.429 Base-Backbone interact. energy: 0.751 local terms energy: -170.915035 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -41.217 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -589.788803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997608 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -177.162 Base-Backbone interact. energy: 2.283 local terms energy: -183.046003 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -756.163696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.163696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.597197 (E_RNA) where: Base-Base interactions energy: -532.767 where: short stacking energy: -216.253 Base-Backbone interact. energy: -0.119 local terms energy: -223.711174 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -58.573 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -740.333784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.333784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.669879 (E_RNA) where: Base-Base interactions energy: -519.791 where: short stacking energy: -221.111 Base-Backbone interact. energy: -0.382 local terms energy: -220.496181 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -60.998 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -739.686694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.686694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.081397 (E_RNA) where: Base-Base interactions energy: -518.141 where: short stacking energy: -225.761 Base-Backbone interact. energy: -1.073 local terms energy: -220.867735 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -57.920 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -701.001909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.001909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.828633 (E_RNA) where: Base-Base interactions energy: -494.103 where: short stacking energy: -207.040 Base-Backbone interact. energy: -1.614 local terms energy: -207.111700 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -51.168 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -678.933984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.933984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.827115 (E_RNA) where: Base-Base interactions energy: -476.068 where: short stacking energy: -200.526 Base-Backbone interact. energy: -1.672 local terms energy: -202.086846 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -53.324 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -634.565450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.565450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.778890 (E_RNA) where: Base-Base interactions energy: -454.616 where: short stacking energy: -182.929 Base-Backbone interact. energy: -0.955 local terms energy: -180.207453 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -48.251 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -646.696843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.696843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.202739 (E_RNA) where: Base-Base interactions energy: -451.385 where: short stacking energy: -203.003 Base-Backbone interact. energy: -1.983 local terms energy: -193.834554 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -58.831 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -632.110292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.110292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.494176 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.610 local terms energy: -188.899648 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -52.086 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -598.410352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167002 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -184.672 Base-Backbone interact. energy: -0.252 local terms energy: -158.025298 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -620.574112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.574112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.554444 (E_RNA) where: Base-Base interactions energy: -463.614 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.806 local terms energy: -157.134857 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -52.260 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -746.328624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.328624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.503896 (E_RNA) where: Base-Base interactions energy: -514.752 where: short stacking energy: -218.372 Base-Backbone interact. energy: -1.720 local terms energy: -230.032034 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -55.862 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: 439 Temperature: 0.950000 Total energy: -743.940296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.940296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.102610 (E_RNA) where: Base-Base interactions energy: -513.326 where: short stacking energy: -222.557 Base-Backbone interact. energy: -2.455 local terms energy: -228.322014 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -67.990 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -728.886573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.886573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.256831 (E_RNA) where: Base-Base interactions energy: -513.123 where: short stacking energy: -212.904 Base-Backbone interact. energy: -0.832 local terms energy: -215.301718 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -57.033 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -722.769622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.769622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.446416 (E_RNA) where: Base-Base interactions energy: -525.493 where: short stacking energy: -212.712 Base-Backbone interact. energy: -2.119 local terms energy: -195.834190 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -52.282 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -662.167801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.167801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.310550 (E_RNA) where: Base-Base interactions energy: -468.551 where: short stacking energy: -191.891 Base-Backbone interact. energy: -0.811 local terms energy: -192.948299 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -667.421614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.421614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.110980 (E_RNA) where: Base-Base interactions energy: -463.176 where: short stacking energy: -199.516 Base-Backbone interact. energy: -2.135 local terms energy: -202.799754 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.021 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -648.106217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.106217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.288124 (E_RNA) where: Base-Base interactions energy: -466.933 where: short stacking energy: -178.690 Base-Backbone interact. energy: -1.432 local terms energy: -180.922924 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -612.397032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.294718 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.672 local terms energy: -171.606203 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -41.417 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -636.810872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.810872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.448532 (E_RNA) where: Base-Base interactions energy: -466.543 where: short stacking energy: -198.057 Base-Backbone interact. energy: -1.123 local terms energy: -169.781657 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -56.961 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -641.376939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.376939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.987975 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -176.841 Base-Backbone interact. energy: -0.098 local terms energy: -198.160420 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -48.834 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -764.189726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.189726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.459943 (E_RNA) where: Base-Base interactions energy: -538.860 where: short stacking energy: -222.789 Base-Backbone interact. energy: -2.088 local terms energy: -223.512733 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -756.623526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.623526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.112541 (E_RNA) where: Base-Base interactions energy: -524.486 where: short stacking energy: -226.223 Base-Backbone interact. energy: -1.956 local terms energy: -230.669624 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -67.790 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -725.089350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.089350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.660575 (E_RNA) where: Base-Base interactions energy: -520.299 where: short stacking energy: -217.317 Base-Backbone interact. energy: -2.378 local terms energy: -202.983515 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -53.035 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -712.971030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.971030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.287937 (E_RNA) where: Base-Base interactions energy: -502.563 where: short stacking energy: -207.152 Base-Backbone interact. energy: -1.361 local terms energy: -209.363726 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -52.130 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -674.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.729300 (E_RNA) where: Base-Base interactions energy: -484.903 where: short stacking energy: -221.874 Base-Backbone interact. energy: -0.590 local terms energy: -190.236250 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -674.767321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.014989 (E_RNA) where: Base-Base interactions energy: -481.426 where: short stacking energy: -199.730 Base-Backbone interact. energy: -1.465 local terms energy: -192.123988 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -622.623292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.623292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.963749 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -166.951 Base-Backbone interact. energy: -1.200 local terms energy: -179.347159 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -40.688 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -639.820170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.820170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.188705 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -200.723 Base-Backbone interact. energy: -0.260 local terms energy: -191.370015 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -55.692 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -623.196756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.196756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.095006 (E_RNA) where: Base-Base interactions energy: -455.093 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.802 local terms energy: -168.200596 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -39.854 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -586.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860583 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.604 local terms energy: -155.928445 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -39.692 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -780.788479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.788479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.246726 (E_RNA) where: Base-Base interactions energy: -547.920 where: short stacking energy: -227.461 Base-Backbone interact. energy: -1.379 local terms energy: -231.947341 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -63.005 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -759.301660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.301660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.509247 (E_RNA) where: Base-Base interactions energy: -522.682 where: short stacking energy: -230.115 Base-Backbone interact. energy: 0.435 local terms energy: -237.262094 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -730.758921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.758921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.874008 (E_RNA) where: Base-Base interactions energy: -506.677 where: short stacking energy: -201.115 Base-Backbone interact. energy: -0.956 local terms energy: -223.240658 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -711.095006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.095006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.410153 (E_RNA) where: Base-Base interactions energy: -505.446 where: short stacking energy: -213.001 Base-Backbone interact. energy: -0.873 local terms energy: -205.090865 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -60.212 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -682.033165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.033165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.167377 (E_RNA) where: Base-Base interactions energy: -490.979 where: short stacking energy: -214.320 Base-Backbone interact. energy: -0.448 local terms energy: -191.740666 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -49.021 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -670.143120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.143120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.822652 (E_RNA) where: Base-Base interactions energy: -473.940 where: short stacking energy: -202.739 Base-Backbone interact. energy: 0.532 local terms energy: -197.414281 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -58.066 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -630.773396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.773396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.014563 (E_RNA) where: Base-Base interactions energy: -447.755 where: short stacking energy: -187.350 Base-Backbone interact. energy: -0.877 local terms energy: -182.382668 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -633.092175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.092175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.103923 (E_RNA) where: Base-Base interactions energy: -452.268 where: short stacking energy: -183.879 Base-Backbone interact. energy: 0.618 local terms energy: -182.453955 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -54.085 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -615.192711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.192711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.511014 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.360 local terms energy: -173.922085 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -42.132 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -562.101451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362219 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -160.796 Base-Backbone interact. energy: -1.284 local terms energy: -155.935380 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -29.942 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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -775.334739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.334739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.910450 (E_RNA) where: Base-Base interactions energy: -561.321 where: short stacking energy: -238.707 Base-Backbone interact. energy: 0.514 local terms energy: -215.103271 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -64.848 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -767.356078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.356078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.759573 (E_RNA) where: Base-Base interactions energy: -533.402 where: short stacking energy: -240.713 Base-Backbone interact. energy: -2.104 local terms energy: -232.253762 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -67.919 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -729.850247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.850247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.519776 (E_RNA) where: Base-Base interactions energy: -510.378 where: short stacking energy: -229.004 Base-Backbone interact. energy: -1.672 local terms energy: -218.469782 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -67.654 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -708.811684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.811684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.394309 (E_RNA) where: Base-Base interactions energy: -505.468 where: short stacking energy: -202.170 Base-Backbone interact. energy: -1.326 local terms energy: -202.599715 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -50.410 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: 442 Temperature: 1.100000 Total energy: -649.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.575726 (E_RNA) where: Base-Base interactions energy: -466.065 where: short stacking energy: -186.574 Base-Backbone interact. energy: -0.814 local terms energy: -184.696955 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -52.584 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -642.360691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.360691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.639737 (E_RNA) where: Base-Base interactions energy: -463.717 where: short stacking energy: -190.527 Base-Backbone interact. energy: 0.833 local terms energy: -179.755958 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.529 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -668.438053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.438053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.214137 (E_RNA) where: Base-Base interactions energy: -482.328 where: short stacking energy: -206.277 Base-Backbone interact. energy: -0.109 local terms energy: -186.777421 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.604 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -632.053877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.053877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.930384 (E_RNA) where: Base-Base interactions energy: -457.353 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.345 local terms energy: -175.232331 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -52.317 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -612.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.485782 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -177.270 Base-Backbone interact. energy: -1.225 local terms energy: -182.857447 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -529.701090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.701090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.864281 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -150.790 Base-Backbone interact. energy: -2.208 local terms energy: -146.579992 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -21.531 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -753.690564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.690564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.801775 (E_RNA) where: Base-Base interactions energy: -533.918 where: short stacking energy: -221.832 Base-Backbone interact. energy: -1.896 local terms energy: -217.987497 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -58.227 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: 443 Temperature: 0.950000 Total energy: -755.230354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.230354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.236628 (E_RNA) where: Base-Base interactions energy: -542.241 where: short stacking energy: -227.269 Base-Backbone interact. energy: -0.684 local terms energy: -212.312208 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -734.649334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.649334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.032813 (E_RNA) where: Base-Base interactions energy: -511.731 where: short stacking energy: -233.067 Base-Backbone interact. energy: 0.095 local terms energy: -223.396913 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -66.969 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -703.627008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.627008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.564271 (E_RNA) where: Base-Base interactions energy: -505.702 where: short stacking energy: -223.054 Base-Backbone interact. energy: 0.687 local terms energy: -202.549398 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -667.544075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.652947 (E_RNA) where: Base-Base interactions energy: -475.783 where: short stacking energy: -194.057 Base-Backbone interact. energy: -1.087 local terms energy: -191.783266 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -51.766 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -652.216281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.216281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.630244 (E_RNA) where: Base-Base interactions energy: -454.365 where: short stacking energy: -185.971 Base-Backbone interact. energy: -0.979 local terms energy: -198.286005 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -642.776983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.776983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.032789 (E_RNA) where: Base-Base interactions energy: -454.053 where: short stacking energy: -186.629 Base-Backbone interact. energy: 0.263 local terms energy: -189.242948 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -663.632452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.632452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.203649 (E_RNA) where: Base-Base interactions energy: -463.573 where: short stacking energy: -191.450 Base-Backbone interact. energy: -1.283 local terms energy: -199.347991 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.840 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -616.070017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.070017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.344126 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -180.712 Base-Backbone interact. energy: -0.141 local terms energy: -161.260068 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -44.452 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -542.879115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254572 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -149.235 Base-Backbone interact. energy: -1.017 local terms energy: -167.676810 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 6.375 (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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -778.744951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.744951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.024278 (E_RNA) where: Base-Base interactions energy: -540.331 where: short stacking energy: -233.698 Base-Backbone interact. energy: -0.881 local terms energy: -237.812494 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -67.034 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -749.782325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.782325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.350438 (E_RNA) where: Base-Base interactions energy: -529.454 where: short stacking energy: -213.548 Base-Backbone interact. energy: -1.013 local terms energy: -219.882755 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -54.683 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -725.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.186322 (E_RNA) where: Base-Base interactions energy: -514.021 where: short stacking energy: -220.015 Base-Backbone interact. energy: -1.442 local terms energy: -210.723366 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -686.592775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.592775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.200919 (E_RNA) where: Base-Base interactions energy: -494.212 where: short stacking energy: -202.605 Base-Backbone interact. energy: 0.460 local terms energy: -193.448355 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.660 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -681.897242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.897242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.955783 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -188.585 Base-Backbone interact. energy: 1.280 local terms energy: -207.057417 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -54.307 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -662.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.111451 (E_RNA) where: Base-Base interactions energy: -469.793 where: short stacking energy: -194.914 Base-Backbone interact. energy: -0.510 local terms energy: -193.809004 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -659.522195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.522195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.332115 (E_RNA) where: Base-Base interactions energy: -460.124 where: short stacking energy: -199.376 Base-Backbone interact. energy: -1.699 local terms energy: -199.508240 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -641.971129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.971129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.708240 (E_RNA) where: Base-Base interactions energy: -464.131 where: short stacking energy: -186.910 Base-Backbone interact. energy: 0.642 local terms energy: -179.219288 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -50.925 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -617.452681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.452681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.395704 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.919 local terms energy: -182.190585 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 2.943 (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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -552.702815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162380 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -172.514 Base-Backbone interact. energy: -1.168 local terms energy: -140.959178 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -34.297 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -782.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.534381 (E_RNA) where: Base-Base interactions energy: -550.424 where: short stacking energy: -246.532 Base-Backbone interact. energy: -2.766 local terms energy: -229.343737 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -67.268 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -737.173779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.173779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.422642 (E_RNA) where: Base-Base interactions energy: -509.431 where: short stacking energy: -217.310 Base-Backbone interact. energy: -1.303 local terms energy: -226.688562 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -59.801 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: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -735.432080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.432080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.134221 (E_RNA) where: Base-Base interactions energy: -516.379 where: short stacking energy: -214.881 Base-Backbone interact. energy: -2.277 local terms energy: -217.478199 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -57.909 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -705.318623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.318623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.157838 (E_RNA) where: Base-Base interactions energy: -507.658 where: short stacking energy: -191.478 Base-Backbone interact. energy: -2.107 local terms energy: -197.393452 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -656.456116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.456116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.156413 (E_RNA) where: Base-Base interactions energy: -444.954 where: short stacking energy: -193.381 Base-Backbone interact. energy: -0.768 local terms energy: -211.435009 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -57.143 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -683.420196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.420196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.997748 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -211.265 Base-Backbone interact. energy: -0.104 local terms energy: -215.041095 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -652.117985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.117985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.219666 (E_RNA) where: Base-Base interactions energy: -461.130 where: short stacking energy: -188.612 Base-Backbone interact. energy: -1.454 local terms energy: -190.635642 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -50.884 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -614.742196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.742196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.224853 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.299 local terms energy: -182.060016 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -44.182 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -647.094392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.094392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.451721 (E_RNA) where: Base-Base interactions energy: -462.889 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.533 local terms energy: -185.029310 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -585.146899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106914 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -174.333 Base-Backbone interact. energy: 0.008 local terms energy: -159.767239 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -776.724833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.724833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.737551 (E_RNA) where: Base-Base interactions energy: -554.818 where: short stacking energy: -226.432 Base-Backbone interact. energy: -2.241 local terms energy: -221.677821 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -759.897006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.897006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.130799 (E_RNA) where: Base-Base interactions energy: -523.866 where: short stacking energy: -231.267 Base-Backbone interact. energy: -0.055 local terms energy: -236.210511 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -68.096 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -737.525150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.525150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.738523 (E_RNA) where: Base-Base interactions energy: -528.054 where: short stacking energy: -228.465 Base-Backbone interact. energy: -0.195 local terms energy: -209.489508 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -59.488 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: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -701.805979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.805979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.140086 (E_RNA) where: Base-Base interactions energy: -501.874 where: short stacking energy: -212.074 Base-Backbone interact. energy: -2.574 local terms energy: -197.692172 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -52.125 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -689.057114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.057114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.350075 (E_RNA) where: Base-Base interactions energy: -480.514 where: short stacking energy: -222.718 Base-Backbone interact. energy: 0.634 local terms energy: -210.469173 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -679.959258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.959258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.305392 (E_RNA) where: Base-Base interactions energy: -486.780 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.698 local terms energy: -192.827625 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -52.292 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -652.727097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.727097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.179264 (E_RNA) where: Base-Base interactions energy: -472.336 where: short stacking energy: -196.496 Base-Backbone interact. energy: -0.728 local terms energy: -181.114976 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 1.452 (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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -641.113561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.113561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.099115 (E_RNA) where: Base-Base interactions energy: -459.971 where: short stacking energy: -182.311 Base-Backbone interact. energy: -0.695 local terms energy: -182.432799 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -595.564905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236593 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.970 local terms energy: -179.964851 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.042 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -580.440289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959611 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -164.702 Base-Backbone interact. energy: 7.624 local terms energy: -173.476197 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -43.600 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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -777.107658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.107658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.951779 (E_RNA) where: Base-Base interactions energy: -544.938 where: short stacking energy: -224.625 Base-Backbone interact. energy: -3.890 local terms energy: -230.123999 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -58.186 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -761.386366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.386366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.050552 (E_RNA) where: Base-Base interactions energy: -538.013 where: short stacking energy: -230.630 Base-Backbone interact. energy: -2.291 local terms energy: -221.747015 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -65.630 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -722.340385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.340385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.576559 (E_RNA) where: Base-Base interactions energy: -507.139 where: short stacking energy: -212.254 Base-Backbone interact. energy: -2.095 local terms energy: -213.342507 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -57.092 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -707.293898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.293898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.681376 (E_RNA) where: Base-Base interactions energy: -499.134 where: short stacking energy: -203.051 Base-Backbone interact. energy: -1.195 local terms energy: -207.352526 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -55.010 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -668.109381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.109381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.283781 (E_RNA) where: Base-Base interactions energy: -475.456 where: short stacking energy: -200.428 Base-Backbone interact. energy: 0.186 local terms energy: -200.014160 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -654.333416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.333416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.988257 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -185.808 Base-Backbone interact. energy: -0.405 local terms energy: -193.537611 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -52.045 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -655.490643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.490643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.939106 (E_RNA) where: Base-Base interactions energy: -464.545 where: short stacking energy: -187.912 Base-Backbone interact. energy: -0.795 local terms energy: -190.598751 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -54.892 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -606.274794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.274794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458130 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.471 local terms energy: -186.473217 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -601.447063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.187660 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.072 local terms energy: -165.468934 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -42.770 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -605.261577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704662 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -178.947 Base-Backbone interact. energy: -0.225 local terms energy: -178.657971 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -45.729 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -763.251162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.251162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.164523 (E_RNA) where: Base-Base interactions energy: -548.716 where: short stacking energy: -220.864 Base-Backbone interact. energy: -1.123 local terms energy: -215.325336 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -57.230 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -770.147835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.147835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326765 (E_RNA) where: Base-Base interactions energy: -541.853 where: short stacking energy: -232.770 Base-Backbone interact. energy: -0.530 local terms energy: -227.944056 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -64.682 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -722.724811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.724811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.793733 (E_RNA) where: Base-Base interactions energy: -502.241 where: short stacking energy: -209.996 Base-Backbone interact. energy: -2.206 local terms energy: -218.346278 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -55.069 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: 448 Temperature: 1.050000 Total energy: -690.933967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.933967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.136604 (E_RNA) where: Base-Base interactions energy: -483.867 where: short stacking energy: -192.728 Base-Backbone interact. energy: -0.885 local terms energy: -206.385346 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -48.923 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -694.312368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.312368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.516732 (E_RNA) where: Base-Base interactions energy: -483.218 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.703 local terms energy: -210.595544 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -58.963 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -663.377683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.377683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.886070 (E_RNA) where: Base-Base interactions energy: -464.100 where: short stacking energy: -193.903 Base-Backbone interact. energy: -1.013 local terms energy: -198.772473 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -57.242 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -645.995301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.995301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.723857 (E_RNA) where: Base-Base interactions energy: -445.114 where: short stacking energy: -193.829 Base-Backbone interact. energy: -0.482 local terms energy: -201.128216 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -56.128 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -616.089204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.089204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.675020 (E_RNA) where: Base-Base interactions energy: -449.167 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.884 local terms energy: -166.624305 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -638.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.770510 (E_RNA) where: Base-Base interactions energy: -457.819 where: short stacking energy: -181.146 Base-Backbone interact. energy: -1.051 local terms energy: -179.900608 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.353 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -590.033547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533836 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.580 local terms energy: -167.221234 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -42.883 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -761.793727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.793727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.198910 (E_RNA) where: Base-Base interactions energy: -549.461 where: short stacking energy: -236.333 Base-Backbone interact. energy: -2.226 local terms energy: -210.512341 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -58.245 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -755.460998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.460998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.106598 (E_RNA) where: Base-Base interactions energy: -527.847 where: short stacking energy: -226.258 Base-Backbone interact. energy: -1.419 local terms energy: -226.840826 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -65.935 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -753.882579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.035078 (E_RNA) where: Base-Base interactions energy: -538.407 where: short stacking energy: -214.094 Base-Backbone interact. energy: -3.292 local terms energy: -212.336262 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -701.685936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.685936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.930425 (E_RNA) where: Base-Base interactions energy: -504.127 where: short stacking energy: -214.756 Base-Backbone interact. energy: 1.001 local terms energy: -198.804541 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -677.830208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.830208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.153143 (E_RNA) where: Base-Base interactions energy: -472.004 where: short stacking energy: -196.261 Base-Backbone interact. energy: 0.675 local terms energy: -206.823750 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -55.821 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -666.199100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.199100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.590252 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -185.558 Base-Backbone interact. energy: -1.586 local terms energy: -188.660124 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -45.315 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -649.881896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.881896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.984241 (E_RNA) where: Base-Base interactions energy: -464.205 where: short stacking energy: -194.384 Base-Backbone interact. energy: -1.476 local terms energy: -185.303075 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -53.159 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -634.348048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.348048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.845365 (E_RNA) where: Base-Base interactions energy: -447.003 where: short stacking energy: -190.267 Base-Backbone interact. energy: 0.144 local terms energy: -187.986385 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.904 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -601.429492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.884412 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -180.043 Base-Backbone interact. energy: 1.967 local terms energy: -175.489062 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -43.988 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: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -598.524393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984507 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -190.278 Base-Backbone interact. energy: -0.752 local terms energy: -176.430896 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -50.658 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -759.901372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.901372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.467605 (E_RNA) where: Base-Base interactions energy: -546.552 where: short stacking energy: -217.858 Base-Backbone interact. energy: -1.296 local terms energy: -212.619263 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -53.927 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -739.901655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.901655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.359377 (E_RNA) where: Base-Base interactions energy: -518.480 where: short stacking energy: -215.079 Base-Backbone interact. energy: -1.801 local terms energy: -220.078400 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -61.983 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -732.487404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.487404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.930832 (E_RNA) where: Base-Base interactions energy: -518.676 where: short stacking energy: -202.464 Base-Backbone interact. energy: -0.649 local terms energy: -213.605960 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -60.764 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -709.896086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.896086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.683433 (E_RNA) where: Base-Base interactions energy: -497.692 where: short stacking energy: -209.905 Base-Backbone interact. energy: -1.127 local terms energy: -211.864107 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -63.357 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -715.032345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.032345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.799170 (E_RNA) where: Base-Base interactions energy: -509.502 where: short stacking energy: -210.624 Base-Backbone interact. energy: -1.565 local terms energy: -204.731657 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -60.861 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: 450 Temperature: 1.150000 Total energy: -642.679293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.679293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.518147 (E_RNA) where: Base-Base interactions energy: -453.673 where: short stacking energy: -184.305 Base-Backbone interact. energy: -0.331 local terms energy: -189.514631 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -646.034176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.034176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.428220 (E_RNA) where: Base-Base interactions energy: -462.424 where: short stacking energy: -193.094 Base-Backbone interact. energy: -0.856 local terms energy: -183.148827 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -51.303 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -629.227045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.227045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.163379 (E_RNA) where: Base-Base interactions energy: -451.320 where: short stacking energy: -189.016 Base-Backbone interact. energy: 1.690 local terms energy: -180.533893 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -53.702 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -624.620415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.620415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.544381 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -171.668 Base-Backbone interact. energy: 3.103 local terms energy: -199.917622 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -41.599 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -589.189855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803511 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -163.577 Base-Backbone interact. energy: -1.221 local terms energy: -176.833839 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.241 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: 451 Temperature: 0.900000 Total energy: -757.088781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.088781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.351906 (E_RNA) where: Base-Base interactions energy: -536.853 where: short stacking energy: -226.760 Base-Backbone interact. energy: -1.547 local terms energy: -218.951867 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -59.241 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -757.211084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.211084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.928147 (E_RNA) where: Base-Base interactions energy: -529.886 where: short stacking energy: -231.498 Base-Backbone interact. energy: -1.575 local terms energy: -226.466725 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -71.664 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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -719.360060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.360060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.694353 (E_RNA) where: Base-Base interactions energy: -508.143 where: short stacking energy: -215.705 Base-Backbone interact. energy: -1.411 local terms energy: -210.140591 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -54.875 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -717.911639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.911639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.246273 (E_RNA) where: Base-Base interactions energy: -508.317 where: short stacking energy: -215.750 Base-Backbone interact. energy: -1.538 local terms energy: -208.391492 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -63.056 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -708.445118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.445118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.071380 (E_RNA) where: Base-Base interactions energy: -494.368 where: short stacking energy: -212.557 Base-Backbone interact. energy: -0.109 local terms energy: -214.594150 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -59.609 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -664.298643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.298643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.762115 (E_RNA) where: Base-Base interactions energy: -477.765 where: short stacking energy: -193.800 Base-Backbone interact. energy: -1.156 local terms energy: -185.840994 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -52.739 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -662.052918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.052918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.757138 (E_RNA) where: Base-Base interactions energy: -452.713 where: short stacking energy: -181.518 Base-Backbone interact. energy: -1.169 local terms energy: -208.875604 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -44.447 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -617.735304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.735304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.854491 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -169.792 Base-Backbone interact. energy: -1.776 local terms energy: -181.673386 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -633.202289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.202289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.603999 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.623 local terms energy: -189.198025 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -45.816 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -592.782204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675696 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -173.008 Base-Backbone interact. energy: -1.316 local terms energy: -163.358213 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -36.303 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -763.946439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.946439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.996770 (E_RNA) where: Base-Base interactions energy: -532.120 where: short stacking energy: -232.026 Base-Backbone interact. energy: -0.712 local terms energy: -231.165195 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -69.777 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: 452 Temperature: 0.950000 Total energy: -762.564319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.564319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.692308 (E_RNA) where: Base-Base interactions energy: -526.936 where: short stacking energy: -230.495 Base-Backbone interact. energy: 0.390 local terms energy: -236.146730 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -734.194788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.194788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.525361 (E_RNA) where: Base-Base interactions energy: -515.131 where: short stacking energy: -218.531 Base-Backbone interact. energy: 0.659 local terms energy: -220.053098 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -60.131 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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -704.665443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.665443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.894632 (E_RNA) where: Base-Base interactions energy: -495.338 where: short stacking energy: -219.117 Base-Backbone interact. energy: -0.152 local terms energy: -209.404479 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -671.606070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.606070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.663048 (E_RNA) where: Base-Base interactions energy: -468.124 where: short stacking energy: -201.735 Base-Backbone interact. energy: 0.698 local terms energy: -205.237133 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -58.688 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -684.528896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.528896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.233008 (E_RNA) where: Base-Base interactions energy: -477.162 where: short stacking energy: -219.763 Base-Backbone interact. energy: -0.841 local terms energy: -207.230167 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -60.977 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -623.554131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.554131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.785825 (E_RNA) where: Base-Base interactions energy: -450.028 where: short stacking energy: -180.344 Base-Backbone interact. energy: -0.623 local terms energy: -173.135516 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -610.973930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.973930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958654 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.588 local terms energy: -186.550909 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -39.404 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: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -634.634063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.634063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.977938 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -173.660 Base-Backbone interact. energy: -1.957 local terms energy: -191.693232 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -587.980386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.980386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476113 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -181.977 Base-Backbone interact. energy: 5.812 local terms energy: -187.423710 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.967 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -752.196765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.196765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.400196 (E_RNA) where: Base-Base interactions energy: -529.484 where: short stacking energy: -224.943 Base-Backbone interact. energy: -1.611 local terms energy: -221.305427 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -747.698284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.698284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.729351 (E_RNA) where: Base-Base interactions energy: -520.909 where: short stacking energy: -213.396 Base-Backbone interact. energy: -1.687 local terms energy: -227.133676 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -714.474099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.474099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.828496 (E_RNA) where: Base-Base interactions energy: -496.641 where: short stacking energy: -211.465 Base-Backbone interact. energy: -0.994 local terms energy: -217.193665 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -57.673 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -709.239272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.239272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.829402 (E_RNA) where: Base-Base interactions energy: -503.308 where: short stacking energy: -208.835 Base-Backbone interact. energy: -3.306 local terms energy: -203.215849 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -55.879 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -691.075372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.075372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.553714 (E_RNA) where: Base-Base interactions energy: -489.930 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.652 local terms energy: -200.971494 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -57.910 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -662.323424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.323424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.531100 (E_RNA) where: Base-Base interactions energy: -467.839 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.831 local terms energy: -193.861075 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -55.314 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -628.262978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.262978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.022070 (E_RNA) where: Base-Base interactions energy: -450.899 where: short stacking energy: -175.969 Base-Backbone interact. energy: -1.014 local terms energy: -177.108833 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -42.649 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -598.193069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581451 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.916 local terms energy: -171.210220 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -590.629410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304931 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -159.701 Base-Backbone interact. energy: 0.659 local terms energy: -171.459558 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -40.560 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -552.023514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.023514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622379 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.292 local terms energy: -163.620267 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -33.484 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -768.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.543795 (E_RNA) where: Base-Base interactions energy: -533.263 where: short stacking energy: -234.171 Base-Backbone interact. energy: -0.882 local terms energy: -234.399612 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -66.786 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -743.758268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.758268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.501634 (E_RNA) where: Base-Base interactions energy: -532.600 where: short stacking energy: -215.236 Base-Backbone interact. energy: -1.036 local terms energy: -210.865832 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -55.352 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: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -727.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.562418 (E_RNA) where: Base-Base interactions energy: -505.632 where: short stacking energy: -204.322 Base-Backbone interact. energy: -0.977 local terms energy: -222.953193 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -60.482 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: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -694.520610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.520610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.820687 (E_RNA) where: Base-Base interactions energy: -480.106 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.064 local terms energy: -214.651445 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -55.609 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -666.867719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.867719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.159766 (E_RNA) where: Base-Base interactions energy: -481.094 where: short stacking energy: -206.111 Base-Backbone interact. energy: -1.203 local terms energy: -184.863479 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.899 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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -691.536001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.536001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.277454 (E_RNA) where: Base-Base interactions energy: -478.925 where: short stacking energy: -212.188 Base-Backbone interact. energy: -2.897 local terms energy: -210.455189 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -60.860 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -612.951486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.951486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.224154 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -174.250 Base-Backbone interact. energy: 2.570 local terms energy: -192.854306 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -46.310 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -582.807627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718110 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -177.594 Base-Backbone interact. energy: -0.459 local terms energy: -162.467519 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -607.169552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.169552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578797 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -185.365 Base-Backbone interact. energy: -1.351 local terms energy: -171.380787 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -46.713 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -559.634452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313573 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.877 local terms energy: -158.526389 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 7.679 (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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -771.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.598689 (E_RNA) where: Base-Base interactions energy: -537.429 where: short stacking energy: -232.226 Base-Backbone interact. energy: -0.629 local terms energy: -233.540779 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -65.294 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -758.175174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.175174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.760657 (E_RNA) where: Base-Base interactions energy: -541.942 where: short stacking energy: -215.499 Base-Backbone interact. energy: -0.274 local terms energy: -216.544451 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -61.507 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -741.402927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.402927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.784742 (E_RNA) where: Base-Base interactions energy: -523.950 where: short stacking energy: -211.145 Base-Backbone interact. energy: -1.957 local terms energy: -220.877935 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -60.265 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -713.158524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.158524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.536524 (E_RNA) where: Base-Base interactions energy: -512.080 where: short stacking energy: -203.678 Base-Backbone interact. energy: 1.243 local terms energy: -202.698905 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -57.277 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: 455 Temperature: 1.100000 Total energy: -682.467673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.467673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.986151 (E_RNA) where: Base-Base interactions energy: -480.767 where: short stacking energy: -194.410 Base-Backbone interact. energy: -0.519 local terms energy: -201.700158 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -56.450 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -688.355424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.355424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.597553 (E_RNA) where: Base-Base interactions energy: -480.109 where: short stacking energy: -200.998 Base-Backbone interact. energy: 1.687 local terms energy: -210.175894 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -54.193 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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -633.745756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.745756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.601987 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -191.412 Base-Backbone interact. energy: -1.021 local terms energy: -192.633560 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -51.191 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -619.904202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.904202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.834209 (E_RNA) where: Base-Base interactions energy: -448.670 where: short stacking energy: -187.103 Base-Backbone interact. energy: 0.002 local terms energy: -172.166349 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -45.189 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -582.787301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208225 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.656 local terms energy: -163.554144 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -552.676705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248549 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -178.561 Base-Backbone interact. energy: -0.698 local terms energy: -159.087766 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -747.138929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.138929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.564053 (E_RNA) where: Base-Base interactions energy: -529.720 where: short stacking energy: -222.656 Base-Backbone interact. energy: -1.248 local terms energy: -216.596105 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -54.398 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -738.498302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.498302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.841928 (E_RNA) where: Base-Base interactions energy: -511.321 where: short stacking energy: -222.975 Base-Backbone interact. energy: -1.863 local terms energy: -225.657577 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -63.133 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -736.168416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.168416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.890822 (E_RNA) where: Base-Base interactions energy: -511.050 where: short stacking energy: -219.215 Base-Backbone interact. energy: -2.691 local terms energy: -223.149610 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -71.333 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -681.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.996023 (E_RNA) where: Base-Base interactions energy: -477.737 where: short stacking energy: -187.643 Base-Backbone interact. energy: -1.588 local terms energy: -202.670202 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -46.787 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -703.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.187360 (E_RNA) where: Base-Base interactions energy: -490.286 where: short stacking energy: -208.776 Base-Backbone interact. energy: -2.885 local terms energy: -211.016898 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -661.709800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.709800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.957901 (E_RNA) where: Base-Base interactions energy: -461.314 where: short stacking energy: -188.267 Base-Backbone interact. energy: 0.697 local terms energy: -201.340856 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -659.208119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.208119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.227239 (E_RNA) where: Base-Base interactions energy: -468.223 where: short stacking energy: -193.341 Base-Backbone interact. energy: -1.388 local terms energy: -190.616266 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -49.601 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -607.216387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.466528 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -178.836 Base-Backbone interact. energy: -2.287 local terms energy: -176.334690 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -46.751 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -592.068062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455179 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -177.918 Base-Backbone interact. energy: -0.486 local terms energy: -153.150960 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -33.915 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: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -587.600142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854299 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.630 local terms energy: -164.669602 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -751.240720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.240720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.297696 (E_RNA) where: Base-Base interactions energy: -528.477 where: short stacking energy: -213.435 Base-Backbone interact. energy: -0.866 local terms energy: -221.954603 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -748.704590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.704590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.715229 (E_RNA) where: Base-Base interactions energy: -529.902 where: short stacking energy: -226.539 Base-Backbone interact. energy: -0.575 local terms energy: -221.238250 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -734.061742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.061742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.637426 (E_RNA) where: Base-Base interactions energy: -521.815 where: short stacking energy: -217.499 Base-Backbone interact. energy: -1.195 local terms energy: -211.627417 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -62.332 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: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -710.768452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.768452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.991549 (E_RNA) where: Base-Base interactions energy: -501.452 where: short stacking energy: -210.495 Base-Backbone interact. energy: -0.684 local terms energy: -208.855375 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -61.559 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -702.509740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.509740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.783508 (E_RNA) where: Base-Base interactions energy: -488.687 where: short stacking energy: -207.439 Base-Backbone interact. energy: -1.391 local terms energy: -212.706205 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -58.558 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: 457 Temperature: 1.150000 Total energy: -649.866589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.866589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.785947 (E_RNA) where: Base-Base interactions energy: -468.719 where: short stacking energy: -191.147 Base-Backbone interact. energy: -1.241 local terms energy: -180.825696 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -53.546 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: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -629.089906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.089906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.122032 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -182.762 Base-Backbone interact. energy: -1.072 local terms energy: -190.147632 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -44.985 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -610.229632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.229632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882862 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -172.547 Base-Backbone interact. energy: -1.961 local terms energy: -185.419947 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -45.776 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -618.883814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.883814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.559762 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.620 local terms energy: -187.695728 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -44.255 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -588.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187421 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -172.153 Base-Backbone interact. energy: -2.028 local terms energy: -161.902555 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -34.764 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -764.870487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.870487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.001054 (E_RNA) where: Base-Base interactions energy: -534.790 where: short stacking energy: -224.024 Base-Backbone interact. energy: -0.018 local terms energy: -230.193551 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -761.127000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.127000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.246642 (E_RNA) where: Base-Base interactions energy: -537.887 where: short stacking energy: -221.928 Base-Backbone interact. energy: -2.233 local terms energy: -221.127539 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -739.838705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.838705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.384646 (E_RNA) where: Base-Base interactions energy: -512.662 where: short stacking energy: -214.806 Base-Backbone interact. energy: -2.141 local terms energy: -225.581662 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -64.507 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -704.011468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.011468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.332199 (E_RNA) where: Base-Base interactions energy: -505.301 where: short stacking energy: -223.122 Base-Backbone interact. energy: 0.028 local terms energy: -199.059124 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -54.727 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -696.785622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.785622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.246665 (E_RNA) where: Base-Base interactions energy: -500.215 where: short stacking energy: -221.761 Base-Backbone interact. energy: -0.551 local terms energy: -196.481405 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -54.272 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -666.987995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.987995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.799098 (E_RNA) where: Base-Base interactions energy: -466.467 where: short stacking energy: -198.699 Base-Backbone interact. energy: -2.008 local terms energy: -199.324039 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.739 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -667.468113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.468113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.021105 (E_RNA) where: Base-Base interactions energy: -475.398 where: short stacking energy: -199.753 Base-Backbone interact. energy: -2.564 local terms energy: -190.059286 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -55.904 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: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -601.787789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.361478 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -180.292 Base-Backbone interact. energy: -1.282 local terms energy: -174.353745 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -40.560 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: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -582.786031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017462 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -161.747 Base-Backbone interact. energy: -1.365 local terms energy: -158.524883 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -29.343 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -568.046589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.046589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518979 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.704 local terms energy: -165.761513 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -757.715986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.715986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.928625 (E_RNA) where: Base-Base interactions energy: -527.838 where: short stacking energy: -223.152 Base-Backbone interact. energy: -2.184 local terms energy: -227.906710 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -57.661 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -745.757070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.757070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.292669 (E_RNA) where: Base-Base interactions energy: -529.797 where: short stacking energy: -218.682 Base-Backbone interact. energy: -1.152 local terms energy: -216.343525 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -57.870 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: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -730.821817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.821817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.999423 (E_RNA) where: Base-Base interactions energy: -516.809 where: short stacking energy: -219.191 Base-Backbone interact. energy: 0.196 local terms energy: -214.386294 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -62.075 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -699.415248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.415248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.074435 (E_RNA) where: Base-Base interactions energy: -484.874 where: short stacking energy: -202.239 Base-Backbone interact. energy: 0.005 local terms energy: -215.205499 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -55.917 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -674.145375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.145375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.680777 (E_RNA) where: Base-Base interactions energy: -482.452 where: short stacking energy: -198.569 Base-Backbone interact. energy: -0.531 local terms energy: -191.697576 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.192 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: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -678.047293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.047293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.724613 (E_RNA) where: Base-Base interactions energy: -482.479 where: short stacking energy: -204.592 Base-Backbone interact. energy: 0.299 local terms energy: -196.545216 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -59.479 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -626.162390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.162390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.543882 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.604 local terms energy: -185.558155 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -43.640 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -636.037113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.037113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.326050 (E_RNA) where: Base-Base interactions energy: -470.463 where: short stacking energy: -181.111 Base-Backbone interact. energy: -2.913 local terms energy: -162.950331 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -585.680289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361502 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -154.505 Base-Backbone interact. energy: -1.286 local terms energy: -180.870192 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -39.728 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -555.658417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.181481 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -160.328 Base-Backbone interact. energy: 3.997 local terms energy: -152.240213 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -33.311 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -755.986346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.986346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.138297 (E_RNA) where: Base-Base interactions energy: -517.448 where: short stacking energy: -224.087 Base-Backbone interact. energy: -0.919 local terms energy: -238.771672 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -727.497480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.497480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.291401 (E_RNA) where: Base-Base interactions energy: -509.832 where: short stacking energy: -223.000 Base-Backbone interact. energy: 2.310 local terms energy: -221.769721 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -721.648299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.648299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.912051 (E_RNA) where: Base-Base interactions energy: -519.853 where: short stacking energy: -210.233 Base-Backbone interact. energy: -2.436 local terms energy: -199.623646 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -57.060 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -696.694037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.694037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.126950 (E_RNA) where: Base-Base interactions energy: -503.007 where: short stacking energy: -216.962 Base-Backbone interact. energy: -1.933 local terms energy: -192.186774 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -55.702 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -684.910238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.910238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.297693 (E_RNA) where: Base-Base interactions energy: -480.315 where: short stacking energy: -214.344 Base-Backbone interact. energy: 0.981 local terms energy: -208.962937 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -643.286674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.286674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.396258 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -186.158 Base-Backbone interact. energy: 1.356 local terms energy: -187.795263 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -47.809 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -644.820302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.820302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.730792 (E_RNA) where: Base-Base interactions energy: -471.147 where: short stacking energy: -184.801 Base-Backbone interact. energy: -1.102 local terms energy: -173.481972 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -623.471925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.471925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.209352 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -178.969 Base-Backbone interact. energy: 5.464 local terms energy: -185.429273 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -45.890 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: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -579.507654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098747 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -161.993 Base-Backbone interact. energy: -2.134 local terms energy: -173.565805 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -38.990 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -601.923107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.923107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515463 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -163.826 Base-Backbone interact. energy: 1.537 local terms energy: -180.523360 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.157 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -771.189736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.189736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.376345 (E_RNA) where: Base-Base interactions energy: -532.385 where: short stacking energy: -218.981 Base-Backbone interact. energy: -1.265 local terms energy: -237.725925 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -63.983 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -730.565888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.565888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.962909 (E_RNA) where: Base-Base interactions energy: -520.144 where: short stacking energy: -210.593 Base-Backbone interact. energy: -0.262 local terms energy: -210.557240 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -51.559 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -741.529627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.529627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.621587 (E_RNA) where: Base-Base interactions energy: -535.818 where: short stacking energy: -235.346 Base-Backbone interact. energy: -1.383 local terms energy: -204.420900 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -701.915069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.915069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.457892 (E_RNA) where: Base-Base interactions energy: -480.439 where: short stacking energy: -203.547 Base-Backbone interact. energy: -1.834 local terms energy: -220.185290 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -58.313 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -716.912226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.912226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.022397 (E_RNA) where: Base-Base interactions energy: -499.602 where: short stacking energy: -205.117 Base-Backbone interact. energy: 1.261 local terms energy: -218.680645 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -63.288 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: 461 Temperature: 1.150000 Total energy: -652.978156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.978156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.659797 (E_RNA) where: Base-Base interactions energy: -459.440 where: short stacking energy: -192.653 Base-Backbone interact. energy: 0.297 local terms energy: -195.516671 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -629.077047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613716 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -195.712 Base-Backbone interact. energy: 0.668 local terms energy: -178.878182 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -42.819 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -620.418055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.418055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.853795 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.504 local terms energy: -181.296996 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -37.320 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -569.944523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952380 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -166.032 Base-Backbone interact. energy: 1.088 local terms energy: -173.343326 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -37.525 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -577.493456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997190 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.389 local terms energy: -158.098804 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -767.401244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.401244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.675538 (E_RNA) where: Base-Base interactions energy: -547.970 where: short stacking energy: -234.448 Base-Backbone interact. energy: -1.080 local terms energy: -218.625681 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -61.792 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -737.191506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.191506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.885971 (E_RNA) where: Base-Base interactions energy: -527.359 where: short stacking energy: -232.776 Base-Backbone interact. energy: -1.155 local terms energy: -209.371533 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -59.792 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -717.300322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.300322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.716734 (E_RNA) where: Base-Base interactions energy: -501.103 where: short stacking energy: -213.797 Base-Backbone interact. energy: -1.492 local terms energy: -215.122420 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -55.546 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -695.056090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.056090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.688533 (E_RNA) where: Base-Base interactions energy: -495.481 where: short stacking energy: -202.649 Base-Backbone interact. energy: -1.517 local terms energy: -198.691342 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -46.926 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -697.090862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.090862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.289551 (E_RNA) where: Base-Base interactions energy: -499.895 where: short stacking energy: -212.978 Base-Backbone interact. energy: -2.804 local terms energy: -194.590971 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -59.896 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -672.655969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.655969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.358815 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -205.571 Base-Backbone interact. energy: 2.078 local terms energy: -204.045047 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -644.142638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.142638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.402981 (E_RNA) where: Base-Base interactions energy: -471.979 where: short stacking energy: -201.148 Base-Backbone interact. energy: -2.696 local terms energy: -170.728096 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.614 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -604.020540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102024 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -169.473 Base-Backbone interact. energy: -1.427 local terms energy: -168.113531 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -608.270273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.270273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.206109 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.302 local terms energy: -176.276294 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 5.936 (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: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -583.185159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.185159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398511 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.877 local terms energy: -161.848787 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -778.939863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.939863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.092636 (E_RNA) where: Base-Base interactions energy: -545.083 where: short stacking energy: -242.265 Base-Backbone interact. energy: 0.230 local terms energy: -234.239218 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -64.537 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -735.553379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.553379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.504583 (E_RNA) where: Base-Base interactions energy: -518.317 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.856 local terms energy: -217.331242 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -56.203 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: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -723.669142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.669142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.375383 (E_RNA) where: Base-Base interactions energy: -492.583 where: short stacking energy: -220.799 Base-Backbone interact. energy: 0.077 local terms energy: -231.869766 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -59.618 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: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -703.221739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.221739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.134101 (E_RNA) where: Base-Base interactions energy: -498.041 where: short stacking energy: -213.070 Base-Backbone interact. energy: 1.041 local terms energy: -207.134012 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -54.049 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -672.445435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.445435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.983401 (E_RNA) where: Base-Base interactions energy: -471.851 where: short stacking energy: -199.946 Base-Backbone interact. energy: -0.393 local terms energy: -200.740114 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -54.510 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -671.300392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.300392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.560445 (E_RNA) where: Base-Base interactions energy: -475.863 where: short stacking energy: -216.023 Base-Backbone interact. energy: -0.464 local terms energy: -196.233881 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -56.921 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -680.935619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.935619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.574724 (E_RNA) where: Base-Base interactions energy: -480.216 where: short stacking energy: -190.324 Base-Backbone interact. energy: -0.515 local terms energy: -200.843376 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -53.162 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: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -634.625983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.625983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.120022 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -187.126 Base-Backbone interact. energy: -1.487 local terms energy: -195.587359 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -586.930516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010445 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -178.452 Base-Backbone interact. energy: -1.462 local terms energy: -174.412161 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -603.119792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783201 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -180.247 Base-Backbone interact. energy: -0.153 local terms energy: -170.517218 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -40.781 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -747.042418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.042418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.476990 (E_RNA) where: Base-Base interactions energy: -519.601 where: short stacking energy: -220.141 Base-Backbone interact. energy: -0.916 local terms energy: -226.959421 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -58.249 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -742.165542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.165542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.515911 (E_RNA) where: Base-Base interactions energy: -527.567 where: short stacking energy: -220.680 Base-Backbone interact. energy: -1.298 local terms energy: -213.650932 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -57.496 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -709.241838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.490175 (E_RNA) where: Base-Base interactions energy: -500.578 where: short stacking energy: -211.100 Base-Backbone interact. energy: -0.762 local terms energy: -208.150301 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -56.993 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: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -700.236279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.236279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.494989 (E_RNA) where: Base-Base interactions energy: -499.119 where: short stacking energy: -199.153 Base-Backbone interact. energy: -0.388 local terms energy: -200.988701 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -47.218 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -693.919338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.919338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.159925 (E_RNA) where: Base-Base interactions energy: -489.281 where: short stacking energy: -202.080 Base-Backbone interact. energy: -2.027 local terms energy: -203.851739 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -47.544 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -660.287608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.287608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.633483 (E_RNA) where: Base-Base interactions energy: -463.958 where: short stacking energy: -200.752 Base-Backbone interact. energy: -1.422 local terms energy: -195.253163 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -54.458 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: 464 Temperature: 1.200000 Total energy: -640.285230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.285230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.931571 (E_RNA) where: Base-Base interactions energy: -462.339 where: short stacking energy: -188.702 Base-Backbone interact. energy: -0.800 local terms energy: -177.792742 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -50.772 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -620.930386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.930386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.716605 (E_RNA) where: Base-Base interactions energy: -452.388 where: short stacking energy: -178.982 Base-Backbone interact. energy: -1.965 local terms energy: -170.363206 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -601.951648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.951648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662045 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -178.590 Base-Backbone interact. energy: -1.171 local terms energy: -160.281344 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -560.599393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.599393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229857 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.558 local terms energy: -163.087795 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.075 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -762.340670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.340670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.699637 (E_RNA) where: Base-Base interactions energy: -528.624 where: short stacking energy: -239.493 Base-Backbone interact. energy: -0.543 local terms energy: -234.532200 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -757.814495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.814495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.938899 (E_RNA) where: Base-Base interactions energy: -548.840 where: short stacking energy: -221.482 Base-Backbone interact. energy: -0.610 local terms energy: -208.489152 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -719.473639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.473639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.020949 (E_RNA) where: Base-Base interactions energy: -499.950 where: short stacking energy: -209.472 Base-Backbone interact. energy: -1.268 local terms energy: -218.802637 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -52.861 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -698.972690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.972690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.109122 (E_RNA) where: Base-Base interactions energy: -502.410 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.923 local terms energy: -197.776285 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -52.318 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -687.778488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.944070 (E_RNA) where: Base-Base interactions energy: -480.742 where: short stacking energy: -189.707 Base-Backbone interact. energy: -0.939 local terms energy: -206.263183 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -669.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.393698 (E_RNA) where: Base-Base interactions energy: -472.323 where: short stacking energy: -201.112 Base-Backbone interact. energy: -2.404 local terms energy: -195.666121 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -58.328 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -656.116795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.116795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.312038 (E_RNA) where: Base-Base interactions energy: -460.441 where: short stacking energy: -194.862 Base-Backbone interact. energy: -2.508 local terms energy: -193.363437 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -633.484404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.484404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.688204 (E_RNA) where: Base-Base interactions energy: -452.748 where: short stacking energy: -180.499 Base-Backbone interact. energy: 1.642 local terms energy: -182.582610 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -605.353420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720677 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -169.094 Base-Backbone interact. energy: 3.514 local terms energy: -167.573249 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -43.201 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -581.959633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.318796 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.922 local terms energy: -173.662705 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -765.264349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.264349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.802391 (E_RNA) where: Base-Base interactions energy: -543.239 where: short stacking energy: -225.006 Base-Backbone interact. energy: -1.282 local terms energy: -221.282168 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -55.736 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: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -743.279480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.279480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.709696 (E_RNA) where: Base-Base interactions energy: -527.698 where: short stacking energy: -230.599 Base-Backbone interact. energy: -0.519 local terms energy: -216.492684 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -58.430 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: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -739.050646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.050646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.681948 (E_RNA) where: Base-Base interactions energy: -533.421 where: short stacking energy: -235.585 Base-Backbone interact. energy: -0.213 local terms energy: -206.047441 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -692.685842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.685842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.332686 (E_RNA) where: Base-Base interactions energy: -483.757 where: short stacking energy: -200.192 Base-Backbone interact. energy: -0.774 local terms energy: -208.802017 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -48.155 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: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -704.273607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.273607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.492797 (E_RNA) where: Base-Base interactions energy: -500.835 where: short stacking energy: -202.805 Base-Backbone interact. energy: -1.405 local terms energy: -202.253002 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -653.101429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.101429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.893641 (E_RNA) where: Base-Base interactions energy: -465.112 where: short stacking energy: -190.856 Base-Backbone interact. energy: -0.699 local terms energy: -189.082522 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.877 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -661.503805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.503805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.774412 (E_RNA) where: Base-Base interactions energy: -468.719 where: short stacking energy: -206.250 Base-Backbone interact. energy: -0.687 local terms energy: -192.368266 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -52.043 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: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -606.462789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730924 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.115 local terms energy: -189.908301 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -45.348 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -592.608707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.608707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920788 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -167.167 Base-Backbone interact. energy: -1.864 local terms energy: -169.717442 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -41.352 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -623.994134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.994134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.185422 (E_RNA) where: Base-Base interactions energy: -457.516 where: short stacking energy: -172.280 Base-Backbone interact. energy: 0.755 local terms energy: -167.424162 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -755.835548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.835548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.265413 (E_RNA) where: Base-Base interactions energy: -538.776 where: short stacking energy: -229.245 Base-Backbone interact. energy: 1.223 local terms energy: -218.712723 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -759.251438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.251438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.469467 (E_RNA) where: Base-Base interactions energy: -527.556 where: short stacking energy: -239.727 Base-Backbone interact. energy: -2.094 local terms energy: -229.818670 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -71.828 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -727.410415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.410415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.409235 (E_RNA) where: Base-Base interactions energy: -514.649 where: short stacking energy: -217.483 Base-Backbone interact. energy: -1.573 local terms energy: -213.186724 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -699.101627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.101627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.568694 (E_RNA) where: Base-Base interactions energy: -493.442 where: short stacking energy: -210.804 Base-Backbone interact. energy: -0.088 local terms energy: -206.039218 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -50.172 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -697.622968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.622968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.761796 (E_RNA) where: Base-Base interactions energy: -499.619 where: short stacking energy: -204.818 Base-Backbone interact. energy: -1.563 local terms energy: -196.580088 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -60.060 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: 467 Temperature: 1.150000 Total energy: -661.266110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.266110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.923083 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -187.725 Base-Backbone interact. energy: -1.024 local terms energy: -191.947866 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -44.931 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: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -676.193117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.193117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.607111 (E_RNA) where: Base-Base interactions energy: -472.868 where: short stacking energy: -195.582 Base-Backbone interact. energy: -1.374 local terms energy: -202.364854 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -51.743 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -611.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.777944 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -183.240 Base-Backbone interact. energy: -1.398 local terms energy: -165.285961 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -583.339747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.509567 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -167.198 Base-Backbone interact. energy: 0.369 local terms energy: -180.547669 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -38.606 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -584.972728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631303 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -169.289 Base-Backbone interact. energy: -1.377 local terms energy: -172.372643 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -42.374 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: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -762.485734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.485734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.576964 (E_RNA) where: Base-Base interactions energy: -536.626 where: short stacking energy: -231.948 Base-Backbone interact. energy: -0.492 local terms energy: -225.458432 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -67.196 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -765.075018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.075018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.271732 (E_RNA) where: Base-Base interactions energy: -551.652 where: short stacking energy: -231.405 Base-Backbone interact. energy: -1.925 local terms energy: -211.695255 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -61.420 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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -713.086214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.086214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.688159 (E_RNA) where: Base-Base interactions energy: -495.928 where: short stacking energy: -207.456 Base-Backbone interact. energy: -0.101 local terms energy: -217.659438 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -57.565 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -717.482100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.482100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.660806 (E_RNA) where: Base-Base interactions energy: -511.151 where: short stacking energy: -203.092 Base-Backbone interact. energy: 1.570 local terms energy: -208.079514 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -59.710 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: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -694.035001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.035001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.158245 (E_RNA) where: Base-Base interactions energy: -498.270 where: short stacking energy: -197.534 Base-Backbone interact. energy: 1.855 local terms energy: -197.742392 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -680.580146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.580146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.185499 (E_RNA) where: Base-Base interactions energy: -483.970 where: short stacking energy: -193.254 Base-Backbone interact. energy: 0.423 local terms energy: -197.638447 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -49.888 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: 468 Temperature: 1.200000 Total energy: -661.178352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.178352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.684213 (E_RNA) where: Base-Base interactions energy: -458.560 where: short stacking energy: -201.296 Base-Backbone interact. energy: -0.481 local terms energy: -202.642821 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -57.189 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -627.294303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.886526 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -188.517 Base-Backbone interact. energy: -0.440 local terms energy: -187.581750 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.063 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -609.495551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.495551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333561 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -173.765 Base-Backbone interact. energy: -1.242 local terms energy: -171.811920 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -43.980 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: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -541.994078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714969 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -169.924 Base-Backbone interact. energy: -1.892 local terms energy: -146.965847 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -769.977716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.977716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.410557 (E_RNA) where: Base-Base interactions energy: -539.372 where: short stacking energy: -235.418 Base-Backbone interact. energy: -0.715 local terms energy: -230.323038 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -64.281 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: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -770.657842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.657842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.787115 (E_RNA) where: Base-Base interactions energy: -549.404 where: short stacking energy: -226.179 Base-Backbone interact. energy: -1.822 local terms energy: -219.560288 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -52.782 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -715.259533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.259533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.460171 (E_RNA) where: Base-Base interactions energy: -508.543 where: short stacking energy: -195.554 Base-Backbone interact. energy: -0.739 local terms energy: -206.178162 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -46.170 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: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -715.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.852336 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -201.853 Base-Backbone interact. energy: -0.469 local terms energy: -212.237526 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -56.386 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -670.732949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.732949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.087725 (E_RNA) where: Base-Base interactions energy: -477.346 where: short stacking energy: -208.364 Base-Backbone interact. energy: -1.629 local terms energy: -193.113194 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -53.296 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -665.783075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.783075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.693438 (E_RNA) where: Base-Base interactions energy: -469.502 where: short stacking energy: -182.413 Base-Backbone interact. energy: -0.496 local terms energy: -196.695425 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -636.126574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.126574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.112532 (E_RNA) where: Base-Base interactions energy: -443.304 where: short stacking energy: -173.012 Base-Backbone interact. energy: -1.340 local terms energy: -193.468982 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -658.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.324713 (E_RNA) where: Base-Base interactions energy: -468.939 where: short stacking energy: -194.312 Base-Backbone interact. energy: -1.207 local terms energy: -189.177862 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.715 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -607.424857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618630 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.581 local terms energy: -192.798965 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -544.765694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946618 (E_RNA) where: Base-Base interactions energy: -378.458 where: short stacking energy: -148.415 Base-Backbone interact. energy: 0.318 local terms energy: -169.806383 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -32.054 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -774.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.883463 (E_RNA) where: Base-Base interactions energy: -540.723 where: short stacking energy: -221.200 Base-Backbone interact. energy: -1.705 local terms energy: -232.456346 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -56.666 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: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -752.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.482527 (E_RNA) where: Base-Base interactions energy: -536.215 where: short stacking energy: -239.879 Base-Backbone interact. energy: -0.741 local terms energy: -216.526780 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -64.337 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -709.975689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.975689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.123602 (E_RNA) where: Base-Base interactions energy: -501.793 where: short stacking energy: -200.934 Base-Backbone interact. energy: -1.488 local terms energy: -206.842776 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -698.222388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.222388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.106939 (E_RNA) where: Base-Base interactions energy: -501.758 where: short stacking energy: -214.648 Base-Backbone interact. energy: -0.397 local terms energy: -196.952579 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.750 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: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -690.117404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.117404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.512291 (E_RNA) where: Base-Base interactions energy: -487.548 where: short stacking energy: -192.475 Base-Backbone interact. energy: -1.636 local terms energy: -201.327587 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -53.168 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: 470 Temperature: 1.150000 Total energy: -670.371020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.371020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.080933 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -184.924 Base-Backbone interact. energy: -2.773 local terms energy: -206.998678 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -53.214 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -628.205310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.205310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.414711 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -180.029 Base-Backbone interact. energy: -1.094 local terms energy: -192.169811 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -51.011 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -631.789827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.789827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.443437 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.320 local terms energy: -189.147469 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -41.257 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -605.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081712 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -182.385 Base-Backbone interact. energy: -0.922 local terms energy: -179.659627 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -51.056 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -578.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.821067 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -172.316 Base-Backbone interact. energy: -1.573 local terms energy: -165.927323 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -37.678 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -774.896210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.065151 (E_RNA) where: Base-Base interactions energy: -543.377 where: short stacking energy: -233.363 Base-Backbone interact. energy: 2.299 local terms energy: -233.987531 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -58.175 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -750.243566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.243566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.701268 (E_RNA) where: Base-Base interactions energy: -528.163 where: short stacking energy: -224.605 Base-Backbone interact. energy: -2.023 local terms energy: -220.514848 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -65.062 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -719.850196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.850196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.266740 (E_RNA) where: Base-Base interactions energy: -498.133 where: short stacking energy: -217.004 Base-Backbone interact. energy: -1.970 local terms energy: -220.163023 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -47.927 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -707.437380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.767415 (E_RNA) where: Base-Base interactions energy: -499.322 where: short stacking energy: -211.877 Base-Backbone interact. energy: -0.314 local terms energy: -208.131316 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -701.504399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.504399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.858469 (E_RNA) where: Base-Base interactions energy: -496.943 where: short stacking energy: -206.082 Base-Backbone interact. energy: -2.255 local terms energy: -202.660388 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -58.979 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -645.506691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.506691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.925542 (E_RNA) where: Base-Base interactions energy: -467.940 where: short stacking energy: -185.577 Base-Backbone interact. energy: -0.442 local terms energy: -179.543086 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -655.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307042 (E_RNA) where: Base-Base interactions energy: -464.111 where: short stacking energy: -192.902 Base-Backbone interact. energy: -1.324 local terms energy: -191.872279 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -622.734564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.734564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.291153 (E_RNA) where: Base-Base interactions energy: -449.614 where: short stacking energy: -179.109 Base-Backbone interact. energy: 1.614 local terms energy: -177.291531 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -608.664573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.664573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309882 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -172.256 Base-Backbone interact. energy: -1.858 local terms energy: -181.818083 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -48.228 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: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -582.564448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076925 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.123 local terms energy: -168.221139 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -40.899 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -780.725253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.725253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.758392 (E_RNA) where: Base-Base interactions energy: -552.006 where: short stacking energy: -239.791 Base-Backbone interact. energy: 0.478 local terms energy: -229.229916 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -64.998 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -753.596597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.596597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.706930 (E_RNA) where: Base-Base interactions energy: -537.028 where: short stacking energy: -232.038 Base-Backbone interact. energy: -0.228 local terms energy: -216.451039 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -709.777565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.777565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.081857 (E_RNA) where: Base-Base interactions energy: -498.736 where: short stacking energy: -211.257 Base-Backbone interact. energy: -0.601 local terms energy: -210.744717 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -55.194 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -695.881597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.881597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.042264 (E_RNA) where: Base-Base interactions energy: -492.002 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.596 local terms energy: -203.443804 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -51.227 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: 472 Temperature: 1.100000 Total energy: -704.204465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.204465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.419914 (E_RNA) where: Base-Base interactions energy: -487.851 where: short stacking energy: -211.306 Base-Backbone interact. energy: -1.072 local terms energy: -215.497428 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -654.394410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.394410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.729088 (E_RNA) where: Base-Base interactions energy: -458.974 where: short stacking energy: -196.052 Base-Backbone interact. energy: -0.924 local terms energy: -194.830840 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -49.577 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -641.523262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.178517 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -188.914 Base-Backbone interact. energy: 0.765 local terms energy: -181.736909 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -48.546 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -635.739758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.739758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.104798 (E_RNA) where: Base-Base interactions energy: -449.106 where: short stacking energy: -184.618 Base-Backbone interact. energy: 0.843 local terms energy: -187.841225 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -54.937 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -598.113018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983701 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -184.466 Base-Backbone interact. energy: -1.568 local terms energy: -151.537119 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -48.207 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -601.450854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440749 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.834 local terms energy: -170.677230 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -43.582 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -774.564088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.564088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.842272 (E_RNA) where: Base-Base interactions energy: -556.313 where: short stacking energy: -235.852 Base-Backbone interact. energy: -1.495 local terms energy: -217.035098 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -60.428 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: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -750.765069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.765069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.878184 (E_RNA) where: Base-Base interactions energy: -515.725 where: short stacking energy: -220.745 Base-Backbone interact. energy: -0.464 local terms energy: -234.688632 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -63.312 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -727.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.309136 (E_RNA) where: Base-Base interactions energy: -517.431 where: short stacking energy: -208.941 Base-Backbone interact. energy: -0.312 local terms energy: -210.566335 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -53.541 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: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -708.001779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.001779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.418788 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -197.418 Base-Backbone interact. energy: -2.495 local terms energy: -207.794140 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -53.724 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -706.025201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.025201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.901590 (E_RNA) where: Base-Base interactions energy: -485.460 where: short stacking energy: -209.463 Base-Backbone interact. energy: -0.859 local terms energy: -220.583472 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -64.346 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: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -668.281367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.281367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.196073 (E_RNA) where: Base-Base interactions energy: -477.699 where: short stacking energy: -186.487 Base-Backbone interact. energy: -0.379 local terms energy: -191.118623 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -42.656 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: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -665.909846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.909846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.090127 (E_RNA) where: Base-Base interactions energy: -465.680 where: short stacking energy: -190.229 Base-Backbone interact. energy: -1.281 local terms energy: -200.129486 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -626.877214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.877214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.934057 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -183.791 Base-Backbone interact. energy: -0.004 local terms energy: -188.565295 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -618.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.192640 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -186.636 Base-Backbone interact. energy: 0.851 local terms energy: -188.454769 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -47.173 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -585.489009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731628 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -169.806 Base-Backbone interact. energy: -1.357 local terms energy: -176.590675 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.490 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -779.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.372718 (E_RNA) where: Base-Base interactions energy: -539.068 where: short stacking energy: -227.554 Base-Backbone interact. energy: -0.974 local terms energy: -239.330861 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -66.280 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: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -740.287812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.287812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.535212 (E_RNA) where: Base-Base interactions energy: -514.398 where: short stacking energy: -214.489 Base-Backbone interact. energy: -0.187 local terms energy: -225.949982 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -58.363 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: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -729.472612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.472612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.572686 (E_RNA) where: Base-Base interactions energy: -507.783 where: short stacking energy: -217.993 Base-Backbone interact. energy: -1.197 local terms energy: -220.593200 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -58.380 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -717.546033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.546033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.863802 (E_RNA) where: Base-Base interactions energy: -505.343 where: short stacking energy: -217.865 Base-Backbone interact. energy: 0.099 local terms energy: -212.619399 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -61.248 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -679.426572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.426572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.915429 (E_RNA) where: Base-Base interactions energy: -477.065 where: short stacking energy: -195.016 Base-Backbone interact. energy: -3.483 local terms energy: -200.367813 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -703.032490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.032490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.957757 (E_RNA) where: Base-Base interactions energy: -506.494 where: short stacking energy: -208.797 Base-Backbone interact. energy: -0.884 local terms energy: -196.580530 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -54.913 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -629.890901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.890901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.291482 (E_RNA) where: Base-Base interactions energy: -462.650 where: short stacking energy: -181.734 Base-Backbone interact. energy: 0.768 local terms energy: -168.409563 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -661.655872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.655872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.031170 (E_RNA) where: Base-Base interactions energy: -468.170 where: short stacking energy: -210.235 Base-Backbone interact. energy: -1.701 local terms energy: -192.159796 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -596.177791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213246 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.900 local terms energy: -188.721506 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -41.951 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -599.610290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145750 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -181.291 Base-Backbone interact. energy: 4.616 local terms energy: -175.071025 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -44.177 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -791.158515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.158515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.430249 (E_RNA) where: Base-Base interactions energy: -558.025 where: short stacking energy: -240.671 Base-Backbone interact. energy: -1.991 local terms energy: -231.413697 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -59.206 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: 475 Temperature: 0.950000 Total energy: -730.987499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.987499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.115065 (E_RNA) where: Base-Base interactions energy: -522.817 where: short stacking energy: -208.237 Base-Backbone interact. energy: -2.618 local terms energy: -205.679863 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -729.850504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.850504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.418042 (E_RNA) where: Base-Base interactions energy: -509.091 where: short stacking energy: -209.775 Base-Backbone interact. energy: -1.149 local terms energy: -220.178414 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -57.880 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -677.148955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.148955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.891223 (E_RNA) where: Base-Base interactions energy: -484.229 where: short stacking energy: -208.000 Base-Backbone interact. energy: -0.937 local terms energy: -192.724531 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.635 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -679.471764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.471764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.696848 (E_RNA) where: Base-Base interactions energy: -488.208 where: short stacking energy: -204.619 Base-Backbone interact. energy: -0.907 local terms energy: -190.582027 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -702.897238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.897238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.942584 (E_RNA) where: Base-Base interactions energy: -496.047 where: short stacking energy: -197.174 Base-Backbone interact. energy: -0.141 local terms energy: -208.754569 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -646.819015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.819015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.097167 (E_RNA) where: Base-Base interactions energy: -459.492 where: short stacking energy: -196.725 Base-Backbone interact. energy: -1.265 local terms energy: -186.340488 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -49.383 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: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -633.116108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.116108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.527376 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -180.694 Base-Backbone interact. energy: -0.230 local terms energy: -194.999969 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -53.814 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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -604.645155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.645155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770162 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.662 local terms energy: -179.493545 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -40.936 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -585.287932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055340 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -160.864 Base-Backbone interact. energy: 0.176 local terms energy: -181.891941 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -45.844 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -776.519694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.519694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.949399 (E_RNA) where: Base-Base interactions energy: -550.680 where: short stacking energy: -235.218 Base-Backbone interact. energy: -1.700 local terms energy: -224.568815 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -730.414238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.414238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.658599 (E_RNA) where: Base-Base interactions energy: -511.877 where: short stacking energy: -213.544 Base-Backbone interact. energy: -1.087 local terms energy: -217.694812 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -61.202 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -719.085883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.085883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.517450 (E_RNA) where: Base-Base interactions energy: -507.915 where: short stacking energy: -206.464 Base-Backbone interact. energy: -1.737 local terms energy: -209.865208 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -61.199 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -706.115425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.115425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.344765 (E_RNA) where: Base-Base interactions energy: -501.338 where: short stacking energy: -194.029 Base-Backbone interact. energy: -1.045 local terms energy: -203.961382 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -708.623615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.623615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.928473 (E_RNA) where: Base-Base interactions energy: -512.841 where: short stacking energy: -205.491 Base-Backbone interact. energy: -1.342 local terms energy: -194.745192 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -49.476 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -649.755066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.755066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.526517 (E_RNA) where: Base-Base interactions energy: -473.535 where: short stacking energy: -201.327 Base-Backbone interact. energy: -1.135 local terms energy: -175.856125 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.442 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -658.846617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.846617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.753083 (E_RNA) where: Base-Base interactions energy: -476.151 where: short stacking energy: -197.387 Base-Backbone interact. energy: -0.757 local terms energy: -182.845666 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.533 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -606.411171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009267 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -175.472 Base-Backbone interact. energy: 0.708 local terms energy: -171.009571 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -39.126 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -575.136022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381385 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.514 local terms energy: -165.072038 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -615.442169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.442169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.277757 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -176.520 Base-Backbone interact. energy: -0.699 local terms energy: -185.030999 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.437 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -787.980987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.980987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.218763 (E_RNA) where: Base-Base interactions energy: -554.504 where: short stacking energy: -242.950 Base-Backbone interact. energy: -1.889 local terms energy: -231.826257 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -64.747 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: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -735.669779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.669779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.973412 (E_RNA) where: Base-Base interactions energy: -523.468 where: short stacking energy: -210.219 Base-Backbone interact. energy: -1.102 local terms energy: -211.403270 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -57.681 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -722.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.669965 (E_RNA) where: Base-Base interactions energy: -509.573 where: short stacking energy: -209.923 Base-Backbone interact. energy: -1.253 local terms energy: -211.843845 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -60.877 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -711.277456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.277456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.606576 (E_RNA) where: Base-Base interactions energy: -504.976 where: short stacking energy: -202.377 Base-Backbone interact. energy: -0.626 local terms energy: -206.004403 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -55.740 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: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -701.709534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.709534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.921656 (E_RNA) where: Base-Base interactions energy: -500.397 where: short stacking energy: -210.965 Base-Backbone interact. energy: -1.003 local terms energy: -201.521373 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -649.803138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.803138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.088300 (E_RNA) where: Base-Base interactions energy: -456.666 where: short stacking energy: -188.307 Base-Backbone interact. energy: -0.545 local terms energy: -192.877162 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -644.979617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.979617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.236551 (E_RNA) where: Base-Base interactions energy: -457.338 where: short stacking energy: -193.965 Base-Backbone interact. energy: -2.852 local terms energy: -186.046220 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.738 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -629.623913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.623913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.984120 (E_RNA) where: Base-Base interactions energy: -458.491 where: short stacking energy: -192.433 Base-Backbone interact. energy: 0.988 local terms energy: -172.481232 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.942 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: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -597.042532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491431 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -187.051 Base-Backbone interact. energy: -1.043 local terms energy: -170.196629 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -40.547 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -626.582441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.582441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.250146 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -185.933 Base-Backbone interact. energy: -0.828 local terms energy: -178.210922 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -41.320 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: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -791.021306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.021306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.318390 (E_RNA) where: Base-Base interactions energy: -550.062 where: short stacking energy: -240.383 Base-Backbone interact. energy: -1.769 local terms energy: -239.487741 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -66.092 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -739.292198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.292198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.456223 (E_RNA) where: Base-Base interactions energy: -530.250 where: short stacking energy: -224.481 Base-Backbone interact. energy: -1.250 local terms energy: -207.956912 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -711.261787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.261787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.708776 (E_RNA) where: Base-Base interactions energy: -494.109 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.477 local terms energy: -217.122851 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -58.213 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -697.774067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.774067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.324069 (E_RNA) where: Base-Base interactions energy: -492.750 where: short stacking energy: -203.070 Base-Backbone interact. energy: 0.111 local terms energy: -205.685645 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -56.069 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -682.597998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.597998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.534429 (E_RNA) where: Base-Base interactions energy: -480.718 where: short stacking energy: -202.506 Base-Backbone interact. energy: -1.232 local terms energy: -201.584394 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -54.935 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -664.466764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.466764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.048267 (E_RNA) where: Base-Base interactions energy: -471.625 where: short stacking energy: -191.464 Base-Backbone interact. energy: 0.616 local terms energy: -194.039895 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -46.028 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -625.614212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.680995 (E_RNA) where: Base-Base interactions energy: -453.955 where: short stacking energy: -172.088 Base-Backbone interact. energy: -2.183 local terms energy: -172.543487 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -620.706910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.706910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.817100 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -169.249 Base-Backbone interact. energy: -1.074 local terms energy: -181.126072 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -39.334 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -602.643092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155864 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -170.003 Base-Backbone interact. energy: -1.125 local terms energy: -174.717035 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.777 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -578.472159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042207 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -171.551 Base-Backbone interact. energy: -1.936 local terms energy: -167.372522 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -39.224 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: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -804.811681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.811681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.961421 (E_RNA) where: Base-Base interactions energy: -574.752 where: short stacking energy: -240.610 Base-Backbone interact. energy: -2.736 local terms energy: -227.473237 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -61.511 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: 479 Temperature: 0.950000 Total energy: -738.436579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.436579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.701604 (E_RNA) where: Base-Base interactions energy: -521.172 where: short stacking energy: -216.065 Base-Backbone interact. energy: -1.770 local terms energy: -215.759259 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -57.312 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: 479 Temperature: 1.000000 Total energy: -706.607783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.607783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.251208 (E_RNA) where: Base-Base interactions energy: -499.881 where: short stacking energy: -213.530 Base-Backbone interact. energy: -0.863 local terms energy: -206.507640 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -56.039 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -710.979752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.979752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.035203 (E_RNA) where: Base-Base interactions energy: -497.557 where: short stacking energy: -201.585 Base-Backbone interact. energy: -1.972 local terms energy: -211.506174 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -56.618 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -682.309369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.309369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.960122 (E_RNA) where: Base-Base interactions energy: -484.725 where: short stacking energy: -209.845 Base-Backbone interact. energy: -0.604 local terms energy: -197.631125 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -56.928 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -641.515757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.515757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.310326 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -182.934 Base-Backbone interact. energy: -0.572 local terms energy: -206.400116 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -52.406 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -658.267707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.267707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.792019 (E_RNA) where: Base-Base interactions energy: -478.318 where: short stacking energy: -196.679 Base-Backbone interact. energy: -0.850 local terms energy: -179.624718 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -46.837 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -644.356885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.356885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093848 (E_RNA) where: Base-Base interactions energy: -457.593 where: short stacking energy: -186.709 Base-Backbone interact. energy: 1.194 local terms energy: -190.694880 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -592.275652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634347 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.017 local terms energy: -167.625727 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -553.922861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.922861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.355268 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.974 local terms energy: -168.483125 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 5.432 (S_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: 480 Temperature: 0.900000 Total energy: -760.382339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.382339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.544767 (E_RNA) where: Base-Base interactions energy: -540.513 where: short stacking energy: -227.805 Base-Backbone interact. energy: -0.327 local terms energy: -219.704494 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -59.991 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -754.713472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.713472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.885880 (E_RNA) where: Base-Base interactions energy: -525.101 where: short stacking energy: -218.211 Base-Backbone interact. energy: -0.776 local terms energy: -229.009248 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -60.097 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -734.028108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.028108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.355913 (E_RNA) where: Base-Base interactions energy: -535.053 where: short stacking energy: -218.169 Base-Backbone interact. energy: -1.302 local terms energy: -198.001211 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -51.729 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -688.938100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.938100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.236043 (E_RNA) where: Base-Base interactions energy: -486.312 where: short stacking energy: -206.100 Base-Backbone interact. energy: -0.787 local terms energy: -202.137294 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -55.326 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -688.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.373625 (E_RNA) where: Base-Base interactions energy: -480.595 where: short stacking energy: -214.504 Base-Backbone interact. energy: -0.765 local terms energy: -208.013729 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -60.037 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -639.870870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.870870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.911785 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -173.450 Base-Backbone interact. energy: -1.146 local terms energy: -190.924036 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -663.945499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.945499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.575812 (E_RNA) where: Base-Base interactions energy: -474.751 where: short stacking energy: -194.069 Base-Backbone interact. energy: 0.328 local terms energy: -193.153488 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -636.321033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.321033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.067572 (E_RNA) where: Base-Base interactions energy: -459.937 where: short stacking energy: -187.303 Base-Backbone interact. energy: -0.267 local terms energy: -176.863966 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -46.907 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: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -573.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859652 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -168.442 Base-Backbone interact. energy: -1.493 local terms energy: -174.755791 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -45.037 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -591.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783729 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -183.164 Base-Backbone interact. energy: -1.002 local terms energy: -179.826512 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -756.748750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.748750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.447968 (E_RNA) where: Base-Base interactions energy: -545.337 where: short stacking energy: -232.766 Base-Backbone interact. energy: -0.956 local terms energy: -211.155284 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -54.851 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: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -747.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.439069 (E_RNA) where: Base-Base interactions energy: -526.270 where: short stacking energy: -224.982 Base-Backbone interact. energy: 0.635 local terms energy: -221.804088 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -63.904 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -742.438945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.438945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.921939 (E_RNA) where: Base-Base interactions energy: -539.429 where: short stacking energy: -214.305 Base-Backbone interact. energy: -0.831 local terms energy: -202.661776 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -51.772 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -691.862480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.862480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.366454 (E_RNA) where: Base-Base interactions energy: -495.181 where: short stacking energy: -201.693 Base-Backbone interact. energy: -0.336 local terms energy: -196.848773 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -58.416 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -686.227854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.227854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.773786 (E_RNA) where: Base-Base interactions energy: -474.740 where: short stacking energy: -200.439 Base-Backbone interact. energy: -0.363 local terms energy: -211.670302 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -56.999 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: 481 Temperature: 1.150000 Total energy: -692.141913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.141913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.656704 (E_RNA) where: Base-Base interactions energy: -492.952 where: short stacking energy: -205.607 Base-Backbone interact. energy: -0.858 local terms energy: -198.846811 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -56.333 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: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -629.996265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.996265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.655223 (E_RNA) where: Base-Base interactions energy: -461.458 where: short stacking energy: -186.214 Base-Backbone interact. energy: 1.686 local terms energy: -170.883601 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -47.581 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -591.153352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469790 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -175.588 Base-Backbone interact. energy: 0.270 local terms energy: -174.644201 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -619.777827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.777827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.576531 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.236 local terms energy: -187.374603 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -41.213 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -580.898620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151505 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.926 local terms energy: -177.168798 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -41.312 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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -761.530446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.530446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.899012 (E_RNA) where: Base-Base interactions energy: -528.268 where: short stacking energy: -233.059 Base-Backbone interact. energy: -2.529 local terms energy: -231.101875 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -67.133 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -762.274764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.274764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.407925 (E_RNA) where: Base-Base interactions energy: -556.013 where: short stacking energy: -230.106 Base-Backbone interact. energy: -1.684 local terms energy: -204.710871 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -741.351580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.351580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.679727 (E_RNA) where: Base-Base interactions energy: -529.847 where: short stacking energy: -215.971 Base-Backbone interact. energy: -0.988 local terms energy: -210.844949 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -53.784 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -705.559125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.559125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.763127 (E_RNA) where: Base-Base interactions energy: -506.292 where: short stacking energy: -220.584 Base-Backbone interact. energy: -2.623 local terms energy: -196.847572 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -686.884533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.540485 (E_RNA) where: Base-Base interactions energy: -469.501 where: short stacking energy: -208.028 Base-Backbone interact. energy: -0.406 local terms energy: -217.633107 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -59.656 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -679.379391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.379391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.585897 (E_RNA) where: Base-Base interactions energy: -478.960 where: short stacking energy: -209.398 Base-Backbone interact. energy: -2.885 local terms energy: -197.740758 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -625.221222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.221222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.401066 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -179.652 Base-Backbone interact. energy: 1.221 local terms energy: -172.022642 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -38.242 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -607.705552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431851 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.455 local terms energy: -171.741655 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -43.521 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: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -588.879587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008537 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -187.695 Base-Backbone interact. energy: 0.507 local terms energy: -163.410462 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -43.110 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -581.005089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662946 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.924 local terms energy: -180.205805 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -36.892 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -770.982553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.982553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.090577 (E_RNA) where: Base-Base interactions energy: -540.219 where: short stacking energy: -232.139 Base-Backbone interact. energy: -0.608 local terms energy: -230.263502 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -66.225 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: 483 Temperature: 0.950000 Total energy: -733.081687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.081687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.922069 (E_RNA) where: Base-Base interactions energy: -532.451 where: short stacking energy: -210.480 Base-Backbone interact. energy: -0.880 local terms energy: -200.590695 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -54.059 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -750.460816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.460816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.121499 (E_RNA) where: Base-Base interactions energy: -552.041 where: short stacking energy: -232.659 Base-Backbone interact. energy: -1.080 local terms energy: -198.000121 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -60.190 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: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -694.461241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.461241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.247371 (E_RNA) where: Base-Base interactions energy: -493.292 where: short stacking energy: -216.693 Base-Backbone interact. energy: -1.320 local terms energy: -200.635307 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -62.487 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -673.275310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.275310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.364955 (E_RNA) where: Base-Base interactions energy: -475.626 where: short stacking energy: -196.581 Base-Backbone interact. energy: -0.026 local terms energy: -197.712951 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.411 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -662.198013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.198013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.108907 (E_RNA) where: Base-Base interactions energy: -479.553 where: short stacking energy: -199.270 Base-Backbone interact. energy: -0.198 local terms energy: -183.358189 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -46.150 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -672.128348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.128348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.877691 (E_RNA) where: Base-Base interactions energy: -472.894 where: short stacking energy: -199.854 Base-Backbone interact. energy: -1.955 local terms energy: -198.029341 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -49.193 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -637.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.922378 (E_RNA) where: Base-Base interactions energy: -453.463 where: short stacking energy: -195.015 Base-Backbone interact. energy: -0.871 local terms energy: -183.587992 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -579.547604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477664 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -165.917 Base-Backbone interact. energy: 0.237 local terms energy: -178.204083 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -576.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352022 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -164.631 Base-Backbone interact. energy: -1.870 local terms energy: -151.803559 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -39.573 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: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -761.777508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.777508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.606664 (E_RNA) where: Base-Base interactions energy: -538.467 where: short stacking energy: -245.159 Base-Backbone interact. energy: 1.174 local terms energy: -225.314169 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -67.105 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: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -737.388423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.388423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.600002 (E_RNA) where: Base-Base interactions energy: -528.021 where: short stacking energy: -211.735 Base-Backbone interact. energy: 0.313 local terms energy: -210.891782 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -736.011316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.011316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.275008 (E_RNA) where: Base-Base interactions energy: -519.596 where: short stacking energy: -215.374 Base-Backbone interact. energy: -1.602 local terms energy: -215.077275 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -58.147 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -686.862884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.862884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.418360 (E_RNA) where: Base-Base interactions energy: -492.958 where: short stacking energy: -214.838 Base-Backbone interact. energy: -0.540 local terms energy: -194.920708 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -55.312 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -685.317734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.317734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.828184 (E_RNA) where: Base-Base interactions energy: -490.397 where: short stacking energy: -207.646 Base-Backbone interact. energy: -0.691 local terms energy: -194.739568 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -49.755 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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -666.157426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.644438 (E_RNA) where: Base-Base interactions energy: -470.288 where: short stacking energy: -190.337 Base-Backbone interact. energy: -1.651 local terms energy: -194.705262 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -53.280 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -650.543676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.543676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.153902 (E_RNA) where: Base-Base interactions energy: -461.283 where: short stacking energy: -189.632 Base-Backbone interact. energy: -2.369 local terms energy: -187.502042 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -50.371 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -619.433528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.433528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.120662 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -187.516 Base-Backbone interact. energy: 0.447 local terms energy: -179.632079 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -45.051 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -579.040196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708464 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -163.096 Base-Backbone interact. energy: 0.227 local terms energy: -162.523006 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -28.435 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: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -599.273532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695965 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -183.538 Base-Backbone interact. energy: -1.214 local terms energy: -165.475383 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.874 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -772.773583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.082684 (E_RNA) where: Base-Base interactions energy: -538.675 where: short stacking energy: -241.470 Base-Backbone interact. energy: -0.464 local terms energy: -233.943212 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -67.475 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -754.588224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.588224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.926245 (E_RNA) where: Base-Base interactions energy: -539.664 where: short stacking energy: -227.593 Base-Backbone interact. energy: -2.289 local terms energy: -212.972949 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -60.767 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: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -737.402529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.402529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.980468 (E_RNA) where: Base-Base interactions energy: -535.104 where: short stacking energy: -211.368 Base-Backbone interact. energy: -1.870 local terms energy: -201.006335 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -670.429305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.429305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.722173 (E_RNA) where: Base-Base interactions energy: -470.706 where: short stacking energy: -196.200 Base-Backbone interact. energy: -1.198 local terms energy: -199.817295 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -53.579 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: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -667.072729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.072729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.549825 (E_RNA) where: Base-Base interactions energy: -467.692 where: short stacking energy: -184.644 Base-Backbone interact. energy: -1.512 local terms energy: -198.346200 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -46.525 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -675.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.223674 (E_RNA) where: Base-Base interactions energy: -481.045 where: short stacking energy: -195.721 Base-Backbone interact. energy: -0.953 local terms energy: -194.225693 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -50.201 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -624.033232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.033232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.002166 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -169.911 Base-Backbone interact. energy: -1.411 local terms energy: -184.523667 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -47.276 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: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -610.545551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.545551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.660946 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -184.186 Base-Backbone interact. energy: 2.328 local terms energy: -175.301012 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -594.581464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200425 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -155.171 Base-Backbone interact. energy: 0.704 local terms energy: -168.279520 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -40.054 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -627.657096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.657096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.551399 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -180.967 Base-Backbone interact. energy: -2.096 local terms energy: -186.090866 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -50.216 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: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -788.850498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.850498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.959412 (E_RNA) where: Base-Base interactions energy: -564.264 where: short stacking energy: -251.622 Base-Backbone interact. energy: -0.958 local terms energy: -223.737659 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -750.117232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.117232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.545452 (E_RNA) where: Base-Base interactions energy: -536.064 where: short stacking energy: -221.793 Base-Backbone interact. energy: -1.638 local terms energy: -212.843213 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -62.860 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -733.653781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.653781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.139114 (E_RNA) where: Base-Base interactions energy: -511.025 where: short stacking energy: -227.247 Base-Backbone interact. energy: -0.719 local terms energy: -223.395351 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -685.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.021987 (E_RNA) where: Base-Base interactions energy: -486.088 where: short stacking energy: -199.442 Base-Backbone interact. energy: -1.235 local terms energy: -199.698929 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -48.902 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: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -678.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.121222 (E_RNA) where: Base-Base interactions energy: -490.181 where: short stacking energy: -210.162 Base-Backbone interact. energy: -0.812 local terms energy: -188.128491 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -44.513 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: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -676.821479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.821479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.205466 (E_RNA) where: Base-Base interactions energy: -481.363 where: short stacking energy: -203.612 Base-Backbone interact. energy: 0.002 local terms energy: -196.844396 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.608 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -636.951332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.951332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.826054 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -187.526 Base-Backbone interact. energy: -0.998 local terms energy: -194.947914 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -46.587 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -592.224203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.224203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348491 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -179.450 Base-Backbone interact. energy: 4.535 local terms energy: -165.503704 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -602.685322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434851 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.105 local terms energy: -181.903332 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -596.932195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886677 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.770 local terms energy: -173.216767 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -43.555 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: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -743.674596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.674596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.185523 (E_RNA) where: Base-Base interactions energy: -526.845 where: short stacking energy: -216.741 Base-Backbone interact. energy: -1.440 local terms energy: -215.900618 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -64.436 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -753.483321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.483321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.577533 (E_RNA) where: Base-Base interactions energy: -530.757 where: short stacking energy: -223.871 Base-Backbone interact. energy: -1.809 local terms energy: -221.012440 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -730.410561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.410561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.938333 (E_RNA) where: Base-Base interactions energy: -517.991 where: short stacking energy: -215.198 Base-Backbone interact. energy: -1.528 local terms energy: -211.419848 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -60.456 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: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -681.457257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.457257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.326539 (E_RNA) where: Base-Base interactions energy: -484.088 where: short stacking energy: -209.597 Base-Backbone interact. energy: -0.687 local terms energy: -198.551320 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -680.940797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.940797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349510 (E_RNA) where: Base-Base interactions energy: -479.006 where: short stacking energy: -191.871 Base-Backbone interact. energy: -1.056 local terms energy: -201.287266 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -47.154 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -669.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.832501 (E_RNA) where: Base-Base interactions energy: -477.426 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.606 local terms energy: -191.799963 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -55.378 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -635.663050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.663050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.904234 (E_RNA) where: Base-Base interactions energy: -450.894 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.609 local terms energy: -184.401126 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -607.857170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449217 (E_RNA) where: Base-Base interactions energy: -419.288 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.182 local terms energy: -189.979242 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -40.732 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -608.893017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.015748 (E_RNA) where: Base-Base interactions energy: -448.157 where: short stacking energy: -179.448 Base-Backbone interact. energy: -0.009 local terms energy: -162.849977 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -601.131169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461763 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.321 local terms energy: -179.118764 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -759.966547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.966547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.281900 (E_RNA) where: Base-Base interactions energy: -525.897 where: short stacking energy: -223.137 Base-Backbone interact. energy: -1.497 local terms energy: -232.888337 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -61.279 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -739.633308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.794499 (E_RNA) where: Base-Base interactions energy: -521.108 where: short stacking energy: -215.636 Base-Backbone interact. energy: -1.271 local terms energy: -217.415009 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -58.730 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -737.966784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.260715 (E_RNA) where: Base-Base interactions energy: -515.599 where: short stacking energy: -213.190 Base-Backbone interact. energy: -0.145 local terms energy: -222.516576 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -64.447 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -669.448186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.448186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.607082 (E_RNA) where: Base-Base interactions energy: -476.988 where: short stacking energy: -190.083 Base-Backbone interact. energy: -2.110 local terms energy: -192.508767 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -656.174547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.949298 (E_RNA) where: Base-Base interactions energy: -459.734 where: short stacking energy: -200.298 Base-Backbone interact. energy: -0.274 local terms energy: -196.942114 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -49.301 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: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -643.067248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.067248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.392767 (E_RNA) where: Base-Base interactions energy: -465.547 where: short stacking energy: -189.085 Base-Backbone interact. energy: -0.516 local terms energy: -177.329742 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -44.210 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -637.351541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.351541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.128812 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -179.301 Base-Backbone interact. energy: -2.455 local terms energy: -187.676895 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -54.821 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -602.061692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375259 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -184.037 Base-Backbone interact. energy: -1.122 local terms energy: -166.034897 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -605.187881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.069398 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -179.814 Base-Backbone interact. energy: -0.638 local terms energy: -180.075515 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -46.427 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -562.509028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.926842 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -171.147 Base-Backbone interact. energy: -1.474 local terms energy: -167.697664 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 4.418 (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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -769.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.273935 (E_RNA) where: Base-Base interactions energy: -534.154 where: short stacking energy: -228.193 Base-Backbone interact. energy: -0.642 local terms energy: -234.477150 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -61.760 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -755.155986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.612725 (E_RNA) where: Base-Base interactions energy: -549.914 where: short stacking energy: -221.308 Base-Backbone interact. energy: -2.075 local terms energy: -203.623430 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -54.466 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -742.176081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.176081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.233449 (E_RNA) where: Base-Base interactions energy: -518.213 where: short stacking energy: -226.895 Base-Backbone interact. energy: 2.635 local terms energy: -227.655147 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -65.500 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -717.317909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.317909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.380636 (E_RNA) where: Base-Base interactions energy: -503.654 where: short stacking energy: -207.787 Base-Backbone interact. energy: -0.835 local terms energy: -213.891172 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -682.171065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.171065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.693738 (E_RNA) where: Base-Base interactions energy: -493.138 where: short stacking energy: -199.912 Base-Backbone interact. energy: -0.815 local terms energy: -188.739977 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -46.970 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: 489 Temperature: 1.150000 Total energy: -644.057101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.057101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.814448 (E_RNA) where: Base-Base interactions energy: -456.878 where: short stacking energy: -189.490 Base-Backbone interact. energy: -0.201 local terms energy: -188.734730 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -627.788272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.788272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.831400 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -185.237 Base-Backbone interact. energy: -0.464 local terms energy: -187.933164 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -42.222 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: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -611.657834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.890327 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -159.602 Base-Backbone interact. energy: 0.396 local terms energy: -185.275366 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -591.407501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869926 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -177.689 Base-Backbone interact. energy: -1.095 local terms energy: -180.557260 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -45.923 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: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -534.608914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919498 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.258 local terms energy: -165.827474 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -771.159391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.159391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.203709 (E_RNA) where: Base-Base interactions energy: -542.837 where: short stacking energy: -231.677 Base-Backbone interact. energy: -0.461 local terms energy: -227.905123 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -760.259015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.259015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.473502 (E_RNA) where: Base-Base interactions energy: -536.341 where: short stacking energy: -235.305 Base-Backbone interact. energy: -1.748 local terms energy: -222.385102 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -60.794 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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -738.743340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.743340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.912122 (E_RNA) where: Base-Base interactions energy: -515.528 where: short stacking energy: -221.253 Base-Backbone interact. energy: -2.164 local terms energy: -221.220083 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -61.142 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: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -704.794577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.136249 (E_RNA) where: Base-Base interactions energy: -508.498 where: short stacking energy: -231.774 Base-Backbone interact. energy: -1.028 local terms energy: -196.610033 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -685.820378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.820378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.107915 (E_RNA) where: Base-Base interactions energy: -508.438 where: short stacking energy: -207.316 Base-Backbone interact. energy: 2.802 local terms energy: -180.472068 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -46.614 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -662.858026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.858026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.037217 (E_RNA) where: Base-Base interactions energy: -478.571 where: short stacking energy: -192.845 Base-Backbone interact. energy: 3.310 local terms energy: -187.776056 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.207 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: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -658.576288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.576288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.274191 (E_RNA) where: Base-Base interactions energy: -464.418 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.695 local terms energy: -194.161575 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -48.441 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -636.640596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.640596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.585714 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -187.044 Base-Backbone interact. energy: -2.673 local terms energy: -191.456810 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -49.920 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -599.310859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457832 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.729 local terms energy: -182.745137 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -574.703834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.703834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184038 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -167.608 Base-Backbone interact. energy: 0.174 local terms energy: -166.932581 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 4.480 (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: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -771.327523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.327523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.377730 (E_RNA) where: Base-Base interactions energy: -525.693 where: short stacking energy: -237.104 Base-Backbone interact. energy: -0.818 local terms energy: -244.866649 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -59.794 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: 491 Temperature: 0.950000 Total energy: -759.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.507150 (E_RNA) where: Base-Base interactions energy: -528.846 where: short stacking energy: -226.249 Base-Backbone interact. energy: -2.045 local terms energy: -228.616337 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -65.737 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: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -733.574973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.574973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.090728 (E_RNA) where: Base-Base interactions energy: -506.435 where: short stacking energy: -225.348 Base-Backbone interact. energy: 0.078 local terms energy: -227.733949 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -63.460 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: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -705.867229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.867229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.140738 (E_RNA) where: Base-Base interactions energy: -506.668 where: short stacking energy: -205.204 Base-Backbone interact. energy: -1.250 local terms energy: -198.222816 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.576 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: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -673.453954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.453954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.401570 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -195.744 Base-Backbone interact. energy: -0.985 local terms energy: -202.172263 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -666.603409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.603409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.100083 (E_RNA) where: Base-Base interactions energy: -471.337 where: short stacking energy: -190.516 Base-Backbone interact. energy: -3.352 local terms energy: -192.410902 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -55.287 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -647.958402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.958402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.986892 (E_RNA) where: Base-Base interactions energy: -456.555 where: short stacking energy: -193.116 Base-Backbone interact. energy: 0.124 local terms energy: -192.555803 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.980 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: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -647.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.191598 (E_RNA) where: Base-Base interactions energy: -445.494 where: short stacking energy: -195.081 Base-Backbone interact. energy: 0.152 local terms energy: -202.849931 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.552 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: 491 Temperature: 1.300000 Total energy: -601.585960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225388 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -180.084 Base-Backbone interact. energy: -0.834 local terms energy: -183.031404 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -46.701 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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -581.046119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.226540 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -163.507 Base-Backbone interact. energy: 2.091 local terms energy: -170.631598 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -773.109243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.109243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.159450 (E_RNA) where: Base-Base interactions energy: -526.711 where: short stacking energy: -238.998 Base-Backbone interact. energy: -0.817 local terms energy: -245.631183 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -59.547 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: 492 Temperature: 0.950000 Total energy: -751.450946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.450946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.703760 (E_RNA) where: Base-Base interactions energy: -520.119 where: short stacking energy: -218.539 Base-Backbone interact. energy: -2.531 local terms energy: -229.053515 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -63.125 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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -703.368438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.368438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.548058 (E_RNA) where: Base-Base interactions energy: -482.367 where: short stacking energy: -212.379 Base-Backbone interact. energy: -1.055 local terms energy: -220.125395 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -59.934 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -713.417813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.417813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.085870 (E_RNA) where: Base-Base interactions energy: -503.887 where: short stacking energy: -212.752 Base-Backbone interact. energy: -1.623 local terms energy: -208.576019 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -58.510 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -673.018965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.018965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.408595 (E_RNA) where: Base-Base interactions energy: -485.519 where: short stacking energy: -194.037 Base-Backbone interact. energy: -1.376 local terms energy: -186.513487 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -51.844 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: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -660.783877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.783877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.643526 (E_RNA) where: Base-Base interactions energy: -456.616 where: short stacking energy: -185.370 Base-Backbone interact. energy: -1.930 local terms energy: -203.097706 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -45.746 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -652.488043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.488043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.522083 (E_RNA) where: Base-Base interactions energy: -459.040 where: short stacking energy: -209.585 Base-Backbone interact. energy: 1.175 local terms energy: -195.657715 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -58.312 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: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -641.086125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.845021 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -198.701 Base-Backbone interact. energy: -3.965 local terms energy: -197.393734 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -57.525 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -589.691513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265051 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.497 local terms energy: -169.136764 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -572.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591410 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.662 local terms energy: -169.810588 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -764.254112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.254112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.788399 (E_RNA) where: Base-Base interactions energy: -533.631 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.141 local terms energy: -231.016919 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -65.038 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: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -743.153555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.153555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.476703 (E_RNA) where: Base-Base interactions energy: -516.477 where: short stacking energy: -218.955 Base-Backbone interact. energy: -0.329 local terms energy: -226.670819 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -61.260 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: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -702.535828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.535828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.098749 (E_RNA) where: Base-Base interactions energy: -491.064 where: short stacking energy: -201.659 Base-Backbone interact. energy: -0.678 local terms energy: -211.356612 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -59.753 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: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -718.767394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.767394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.116951 (E_RNA) where: Base-Base interactions energy: -504.356 where: short stacking energy: -210.799 Base-Backbone interact. energy: -0.726 local terms energy: -214.034837 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -54.681 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: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -707.524646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.524646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.964227 (E_RNA) where: Base-Base interactions energy: -496.913 where: short stacking energy: -212.569 Base-Backbone interact. energy: -2.132 local terms energy: -208.919183 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -57.738 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -659.179443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.179443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.572346 (E_RNA) where: Base-Base interactions energy: -472.113 where: short stacking energy: -196.209 Base-Backbone interact. energy: -1.876 local terms energy: -187.583564 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -46.190 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -662.845223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.291287 (E_RNA) where: Base-Base interactions energy: -463.952 where: short stacking energy: -202.323 Base-Backbone interact. energy: -1.116 local terms energy: -198.223336 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.305 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -602.891166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.658778 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.716 local terms energy: -171.564984 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -39.517 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -619.404604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.404604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.039680 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.250 local terms energy: -178.838357 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -46.370 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -574.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616742 (E_RNA) where: Base-Base interactions energy: -400.521 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.192 local terms energy: -174.902969 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -39.513 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -763.885617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.885617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.228648 (E_RNA) where: Base-Base interactions energy: -534.488 where: short stacking energy: -229.463 Base-Backbone interact. energy: -1.236 local terms energy: -228.504938 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -60.512 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: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -747.516884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.516884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.163185 (E_RNA) where: Base-Base interactions energy: -520.824 where: short stacking energy: -215.066 Base-Backbone interact. energy: -0.118 local terms energy: -228.221396 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -56.941 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -719.483180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.483180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.418277 (E_RNA) where: Base-Base interactions energy: -511.420 where: short stacking energy: -196.524 Base-Backbone interact. energy: -0.516 local terms energy: -208.482271 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -707.520463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.520463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.078855 (E_RNA) where: Base-Base interactions energy: -498.663 where: short stacking energy: -203.966 Base-Backbone interact. energy: -0.661 local terms energy: -208.754617 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -59.424 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -692.795143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.795143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.160284 (E_RNA) where: Base-Base interactions energy: -485.228 where: short stacking energy: -206.383 Base-Backbone interact. energy: -0.096 local terms energy: -208.836906 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -54.638 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -690.673831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.673831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.661393 (E_RNA) where: Base-Base interactions energy: -478.315 where: short stacking energy: -195.293 Base-Backbone interact. energy: 0.524 local terms energy: -213.870714 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -58.220 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: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -657.041583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.041583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.064476 (E_RNA) where: Base-Base interactions energy: -460.481 where: short stacking energy: -194.250 Base-Backbone interact. energy: -1.887 local terms energy: -195.695728 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -54.681 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: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -635.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.020596 (E_RNA) where: Base-Base interactions energy: -458.016 where: short stacking energy: -201.203 Base-Backbone interact. energy: 3.443 local terms energy: -182.447516 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -610.214413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546536 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -176.320 Base-Backbone interact. energy: -1.362 local terms energy: -182.076228 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -48.920 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: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -577.732463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.732463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270916 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.468 local terms energy: -154.015187 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -775.077614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.077614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.207745 (E_RNA) where: Base-Base interactions energy: -541.074 where: short stacking energy: -230.120 Base-Backbone interact. energy: -1.612 local terms energy: -232.521818 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -739.412056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.412056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.246660 (E_RNA) where: Base-Base interactions energy: -512.877 where: short stacking energy: -213.903 Base-Backbone interact. energy: -1.810 local terms energy: -225.559425 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -60.558 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: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -748.906632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.906632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.432849 (E_RNA) where: Base-Base interactions energy: -524.595 where: short stacking energy: -225.015 Base-Backbone interact. energy: -1.095 local terms energy: -224.743053 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -706.291027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.291027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.552572 (E_RNA) where: Base-Base interactions energy: -490.492 where: short stacking energy: -190.236 Base-Backbone interact. energy: -0.325 local terms energy: -215.735855 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -685.887955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.887955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.240051 (E_RNA) where: Base-Base interactions energy: -481.505 where: short stacking energy: -192.700 Base-Backbone interact. energy: -3.077 local terms energy: -203.658255 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -657.623297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.623297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.775709 (E_RNA) where: Base-Base interactions energy: -456.129 where: short stacking energy: -181.475 Base-Backbone interact. energy: 0.650 local terms energy: -205.296892 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 3.152 (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: 495 Temperature: 1.200000 Total energy: -668.306266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.306266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.838490 (E_RNA) where: Base-Base interactions energy: -475.675 where: short stacking energy: -198.285 Base-Backbone interact. energy: -0.669 local terms energy: -192.494437 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -635.520564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.520564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.322780 (E_RNA) where: Base-Base interactions energy: -452.753 where: short stacking energy: -196.910 Base-Backbone interact. energy: -1.727 local terms energy: -181.842635 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -47.455 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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -610.369217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.360846 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.606 local terms energy: -183.327571 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -47.289 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: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -566.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939369 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -164.666 Base-Backbone interact. energy: 0.512 local terms energy: -151.406468 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -39.907 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -775.352682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.485074 (E_RNA) where: Base-Base interactions energy: -544.118 where: short stacking energy: -228.849 Base-Backbone interact. energy: -0.304 local terms energy: -231.062444 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -64.057 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -749.117647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.117647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.789809 (E_RNA) where: Base-Base interactions energy: -518.827 where: short stacking energy: -211.960 Base-Backbone interact. energy: -0.244 local terms energy: -230.718760 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -57.015 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: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -729.966725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.966725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.610982 (E_RNA) where: Base-Base interactions energy: -516.443 where: short stacking energy: -213.364 Base-Backbone interact. energy: -0.181 local terms energy: -213.987587 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -56.950 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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -708.636273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.636273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.291208 (E_RNA) where: Base-Base interactions energy: -499.440 where: short stacking energy: -215.241 Base-Backbone interact. energy: -0.476 local terms energy: -209.375020 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -60.316 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: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -682.474714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.474714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.044809 (E_RNA) where: Base-Base interactions energy: -470.139 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.635 local terms energy: -212.270960 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -55.422 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: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -637.875603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.875603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.048539 (E_RNA) where: Base-Base interactions energy: -447.665 where: short stacking energy: -180.350 Base-Backbone interact. energy: -1.784 local terms energy: -193.600335 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 5.173 (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: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -676.813598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.813598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.370648 (E_RNA) where: Base-Base interactions energy: -493.923 where: short stacking energy: -209.947 Base-Backbone interact. energy: -0.477 local terms energy: -182.971209 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -53.772 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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -617.966470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.966470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.041240 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -177.625 Base-Backbone interact. energy: -2.924 local terms energy: -178.265219 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -592.891946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091012 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -177.328 Base-Backbone interact. energy: -0.076 local terms energy: -169.897872 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -586.321986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697512 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -160.864 Base-Backbone interact. energy: -2.691 local terms energy: -162.320934 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -784.730665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.730665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.887956 (E_RNA) where: Base-Base interactions energy: -552.274 where: short stacking energy: -226.636 Base-Backbone interact. energy: -1.439 local terms energy: -231.175169 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -62.003 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -738.066767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.066767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.323977 (E_RNA) where: Base-Base interactions energy: -514.490 where: short stacking energy: -217.550 Base-Backbone interact. energy: -2.159 local terms energy: -221.674752 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -58.823 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -724.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.400234 (E_RNA) where: Base-Base interactions energy: -503.033 where: short stacking energy: -220.215 Base-Backbone interact. energy: -1.804 local terms energy: -222.563904 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -708.236932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.236932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.455970 (E_RNA) where: Base-Base interactions energy: -493.207 where: short stacking energy: -200.012 Base-Backbone interact. energy: -1.878 local terms energy: -213.370994 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -678.096452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.096452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.049488 (E_RNA) where: Base-Base interactions energy: -489.371 where: short stacking energy: -200.881 Base-Backbone interact. energy: -0.322 local terms energy: -189.356408 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -54.710 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: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -668.842371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.842371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.125977 (E_RNA) where: Base-Base interactions energy: -482.052 where: short stacking energy: -204.508 Base-Backbone interact. energy: -0.518 local terms energy: -186.555946 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.893 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: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -643.004013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.004013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.479791 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -189.910 Base-Backbone interact. energy: -1.425 local terms energy: -199.646482 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -53.947 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: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -599.642007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.642007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075667 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -179.022 Base-Backbone interact. energy: 1.559 local terms energy: -176.906350 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -44.658 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -588.255563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033672 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.561 local terms energy: -170.242363 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -46.222 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: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -592.545903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782357 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -166.257 Base-Backbone interact. energy: 0.583 local terms energy: -158.891225 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -36.468 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: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -770.694585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.694585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.084189 (E_RNA) where: Base-Base interactions energy: -546.799 where: short stacking energy: -230.463 Base-Backbone interact. energy: -1.068 local terms energy: -223.217697 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -65.283 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: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -742.460829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.460829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.546019 (E_RNA) where: Base-Base interactions energy: -513.224 where: short stacking energy: -228.790 Base-Backbone interact. energy: -0.550 local terms energy: -228.772780 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -63.299 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: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -715.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.332433 (E_RNA) where: Base-Base interactions energy: -512.030 where: short stacking energy: -212.838 Base-Backbone interact. energy: -1.290 local terms energy: -203.012058 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -55.635 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -703.567020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.567020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.838238 (E_RNA) where: Base-Base interactions energy: -495.987 where: short stacking energy: -200.779 Base-Backbone interact. energy: -0.569 local terms energy: -207.282530 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -685.830349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.830349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.398537 (E_RNA) where: Base-Base interactions energy: -490.380 where: short stacking energy: -197.379 Base-Backbone interact. energy: -0.540 local terms energy: -195.478844 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -55.488 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: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -640.718129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.718129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.792186 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.624 local terms energy: -194.631004 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -659.529578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.529578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.024964 (E_RNA) where: Base-Base interactions energy: -458.968 where: short stacking energy: -195.983 Base-Backbone interact. energy: -0.135 local terms energy: -200.922669 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -56.844 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: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -634.842259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.842259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.052864 (E_RNA) where: Base-Base interactions energy: -451.320 where: short stacking energy: -185.941 Base-Backbone interact. energy: -0.453 local terms energy: -183.279996 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -52.473 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -591.443022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532998 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -174.345 Base-Backbone interact. energy: 0.141 local terms energy: -154.210331 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -41.147 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: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -588.228223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539088 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.721 local terms energy: -173.484256 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -760.857537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.857537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.340606 (E_RNA) where: Base-Base interactions energy: -537.070 where: short stacking energy: -234.785 Base-Backbone interact. energy: -0.271 local terms energy: -223.999779 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -58.800 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: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -767.416442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.416442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.270272 (E_RNA) where: Base-Base interactions energy: -549.589 where: short stacking energy: -223.228 Base-Backbone interact. energy: 0.058 local terms energy: -218.739019 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -734.709614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.709614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.843112 (E_RNA) where: Base-Base interactions energy: -521.341 where: short stacking energy: -220.137 Base-Backbone interact. energy: 0.167 local terms energy: -214.669216 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -55.186 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: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -729.772824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.772824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.031340 (E_RNA) where: Base-Base interactions energy: -512.689 where: short stacking energy: -225.413 Base-Backbone interact. energy: -1.786 local terms energy: -216.556147 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -63.045 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: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -673.487792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.487792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.833069 (E_RNA) where: Base-Base interactions energy: -464.143 where: short stacking energy: -191.123 Base-Backbone interact. energy: -1.133 local terms energy: -209.557487 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -644.013131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.013131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.011000 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -168.789 Base-Backbone interact. energy: -2.186 local terms energy: -196.297873 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -49.854 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: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -638.711346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.711346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.382007 (E_RNA) where: Base-Base interactions energy: -453.543 where: short stacking energy: -178.438 Base-Backbone interact. energy: -1.264 local terms energy: -184.575372 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -36.951 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: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -619.226009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.226009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.899435 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -180.607 Base-Backbone interact. energy: -1.295 local terms energy: -186.238347 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -45.608 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: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -602.302505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.302505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.074240 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -171.529 Base-Backbone interact. energy: -1.096 local terms energy: -176.002643 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -50.603 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -555.748593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808272 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -148.636 Base-Backbone interact. energy: 0.860 local terms energy: -165.337217 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/8vvj-715c8bc6_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: 500 Temperature: 0.900000 Total energy: -763.731132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.731132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.002817 (E_RNA) where: Base-Base interactions energy: -536.019 where: short stacking energy: -228.296 Base-Backbone interact. energy: -0.864 local terms energy: -227.119882 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -61.648 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: 500 Temperature: 0.950000 Total energy: -735.617779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.617779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.922858 (E_RNA) where: Base-Base interactions energy: -527.516 where: short stacking energy: -215.084 Base-Backbone interact. energy: -0.630 local terms energy: -207.777224 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -52.882 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: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -726.304635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.304635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.190112 (E_RNA) where: Base-Base interactions energy: -507.728 where: short stacking energy: -222.978 Base-Backbone interact. energy: -0.394 local terms energy: -220.067571 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -63.823 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -707.962339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.962339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.211956 (E_RNA) where: Base-Base interactions energy: -495.249 where: short stacking energy: -185.658 Base-Backbone interact. energy: -2.703 local terms energy: -211.259961 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -50.749 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -692.058050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.058050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.809470 (E_RNA) where: Base-Base interactions energy: -493.958 where: short stacking energy: -214.904 Base-Backbone interact. energy: -1.503 local terms energy: -198.348565 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -57.955 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: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -671.660734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.660734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.755180 (E_RNA) where: Base-Base interactions energy: -478.279 where: short stacking energy: -189.267 Base-Backbone interact. energy: 0.383 local terms energy: -193.859278 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -56.023 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: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -654.055418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.055418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.407636 (E_RNA) where: Base-Base interactions energy: -466.065 where: short stacking energy: -198.304 Base-Backbone interact. energy: -0.851 local terms energy: -187.492204 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -45.586 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: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -634.999523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.999523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.322230 (E_RNA) where: Base-Base interactions energy: -452.771 where: short stacking energy: -186.580 Base-Backbone interact. energy: -1.121 local terms energy: -183.430123 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -609.580929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.580929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.783637 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -191.003 Base-Backbone interact. energy: 0.209 local terms energy: -180.902193 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -576.655790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720678 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -174.592 Base-Backbone interact. energy: 0.710 local terms energy: -152.082696 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -43.497 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)